(4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C148H191ClN14O19 — CID 160651650

About (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

(4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 160651650) has the molecular formula C148H191ClN14O19 and a molecular weight of 2505.69 g/mol. Its IUPAC name is (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• PubChem CID: 160651650
• Molecular Formula: C148H191ClN14O19
• Molecular Weight: 2505.69 g/mol
• Exact Mass: 2503.41
• IUPAC Name: (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
• SMILES: CC(C)Oc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C#N)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(N3CCC(C(=O)O)CC3)c12.CC(CC(=O)N1CCC[C@H]2[C@H](C(=O)O)CCC[C@@H]21)c1c[nH]c2cccc(C3CC3)c12.C[C@H](CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.Cc1ccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c2c1Cl
• InChI: InChI=1S/C27H37N3O3.C25H34N2O4.2C25H32N2O3.C23H29ClN2O3.C23H27N3O3/c1-18(16-25(31)30-13-5-7-19-6-2-3-9-23(19)30)21-17-28-22-8-4-10-24(26(21)22)29-14-11-20(12-15-29)27(32)33;1-15(2)31-22-11-5-9-20-24(22)19(14-26-20)16(3)13-23(28)27-12-6-8-17-18(25(29)30)7-4-10-21(17)27;2*1-15(20-14-26-21-8-2-5-17(24(20)21)16-10-11-16)13-23(28)27-12-4-7-18-19(25(29)30)6-3-9-22(18)27;1-13-8-9-18-21(22(13)24)17(12-25-18)14(2)11-20(27)26-10-4-6-15-16(23(28)29)5-3-7-19(15)26;1-14(18-13-25-19-8-2-5-15(12-24)22(18)19)11-21(27)26-10-4-7-16-17(23(28)29)6-3-9-20(16)26/h4,8,10,17-20,23,28H,2-3,5-7,9,11-16H2,1H3,(H,32,33);5,9,11,14-18,21,26H,4,6-8,10,12-13H2,1-3H3,(H,29,30);2*2,5,8,14-16,18-19,22,26H,3-4,6-7,9-13H2,1H3,(H,29,30);8-9,12,14-16,19,25H,3-7,10-11H2,1-2H3,(H,28,29);2,5,8,13-14,16-17,20,25H,3-4,6-7,9-11H2,1H3,(H,28,29)/t;;15?,18-,19+,22-;15-,18?,19?,22?;;/m..01../s1
• InChIKey: RKMSADNDYHKDPH-GFSMTJMOSA-N
• XLogP: 29.29
• TPSA: 476.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.69
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The IUPAC name of (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 160651650) is (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

What is the SMILES notation for (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The canonical SMILES for (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(C)Oc1cccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C#N)c12.CC(CC(=O)N1CCCC2CCCCC21)c1c[nH]c2cccc(N3CCC(C(=O)O)CC3)c12.CC(CC(=O)N1CCC[C@H]2[C@H](C(=O)O)CCC[C@@H]21)c1c[nH]c2cccc(C3CC3)c12.C[C@H](CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(C3CC3)c12.Cc1ccc2[nH]cc(C(C)CC(=O)N3CCCC4C(C(=O)O)CCCC43)c2c1Cl.

What is the InChIKey of (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

The InChIKey is RKMSADNDYHKDPH-GFSMTJMOSA-N. The full InChI is InChI=1S/C27H37N3O3.C25H34N2O4.2C25H32N2O3.C23H29ClN2O3.C23H27N3O3/c1-18(16-25(31)30-13-5-7-19-6-2-3-9-23(19)30)21-17-28-22-8-4-10-24(26(21)22)29-14-11-20(12-15-29)27(32)33;1-15(2)31-22-11-5-9-20-24(22)19(14-26-20)16(3)13-23(28)27-12-6-8-17-18(25(29)30)7-4-10-21(17)27;2*1-15(20-14-26-21-8-2-5-17(24(20)21)16-10-11-16)13-23(28)27-12-4-7-18-19(25(29)30)6-3-9-22(18)27;1-13-8-9-18-21(22(13)24)17(12-25-18)14(2)11-20(27)26-10-4-6-15-16(23(28)29)5-3-7-19(15)26;1-14(18-13-25-19-8-2-5-15(12-24)22(18)19)11-21(27)26-10-4-7-16-17(23(28)29)6-3-9-20(16)26/h4,8,10,17-20,23,28H,2-3,5-7,9,11-16H2,1H3,(H,32,33);5,9,11,14-18,21,26H,4,6-8,10,12-13H2,1-3H3,(H,29,30);2*2,5,8,14-16,18-19,22,26H,3-4,6-7,9-13H2,1H3,(H,29,30);8-9,12,14-16,19,25H,3-7,10-11H2,1-2H3,(H,28,29);2,5,8,13-14,16-17,20,25H,3-4,6-7,9-11H2,1H3,(H,28,29)/t;;15?,18-,19+,22-;15-,18?,19?,22?;;/m..01../s1.

What are the key properties of (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?

(4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 2505.69 g/mol, XLogP of 29.29, 29 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R,8aS)-1-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutan-2-yl]-1H-indol-4-yl]piperidine-4-carboxylic acid;1-[3-(4-chloro-5-methyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyano-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[(3R)-3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-propan-2-yloxy-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 160651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).