Ketcher 08011803172D 1 1.00000 0.00000 0 32 34 0 1 0 999 V2000 8.0802 -5.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -4.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2133 -3.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 -5.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9439 -3.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 -3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -4.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -3.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -6.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9305 -7.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7929 -8.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -8.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 -7.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 -9.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 -7.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5211 -8.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -8.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3897 -7.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 -9.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -7.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -9.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -8.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 -9.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8050 -6.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 -5.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 -4.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6659 -6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8066 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6722 -3.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8066 -2.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 11 12 1 0 0 0 12 13 1 6 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 2 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 24 25 2 0 0 0 2 4 2 0 0 0 11 26 1 0 0 0 2 5 1 0 0 0 26 27 1 0 0 0 27 3 1 0 0 0 3 6 1 0 0 0 27 28 2 0 0 0 4 7 1 0 0 0 26 29 1 6 0 0 4 8 1 0 0 0 6 30 1 1 0 0 5 9 2 0 0 0 30 31 1 0 0 0 8 10 2 0 0 0 32 30 2 0 0 0 M END > CHEBI:8713 > quinapril > A member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the α-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. > 3 > Quinapril; (3S)-2-{N-[(2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > (3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid > quinaprilum; quinapril; quinapril; quinapril > C25H30N2O5 > 438.517 > 438.21547 > 0 > C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2 > InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1 > JSDRRTOADPPCHY-HSQYWUDLSA-N > 85441-61-8 > 85441-61-8 > DB00881 > C07398 > D03752 > LSM-3620 > Quinapril > 17404826; 27165572; 27169890; 29980144 $$$$