cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H103N13O10 — CID 164950619

About cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164950619) has the molecular formula C82H103N13O10 and a molecular weight of 1430.81 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164950619
• Molecular Formula: C82H103N13O10
• Molecular Weight: 1430.81 g/mol
• Exact Mass: 1429.80
• IUPAC Name: cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCc3ccccn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCCO4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H33N3O4.C27H33N7O2.C27H37N3O4/c1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-20-7-8-22-23(34(20)27(35)36-2)9-10-24-26(22)31-25(12-18-32-17-5-14-30-32)33(24)19-16-28-15-11-21-6-3-4-13-29-21;1-17-10-11-22-23(29(17)27(32)33-3)12-13-24-26(22)28-25(16-21-9-4-5-14-34-21)30(24)20-8-6-7-19(15-20)18(2)31/h3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3-6,9-10,13-14,17,20,28H,7-8,11-12,15-16,18-19H2,1-2H3;12-13,17,19-21H,4-11,14-16H2,1-3H3/t18-,20-,21+;20-;17-,19+,20+,21+/m000/s1
• InChIKey: AMCNFAHQBUSYCZ-UAHSAFOLSA-N
• XLogP: 14.53
• TPSA: 248.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.81
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164950619) is cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCCc3ccccn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCCO4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is AMCNFAHQBUSYCZ-UAHSAFOLSA-N. The full InChI is InChI=1S/C28H33N3O4.C27H33N7O2.C27H37N3O4/c1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-20-7-8-22-23(34(20)27(35)36-2)9-10-24-26(22)31-25(12-18-32-17-5-14-30-32)33(24)19-16-28-15-11-21-6-3-4-13-29-21;1-17-10-11-22-23(29(17)27(32)33-3)12-13-24-26(22)28-25(16-21-9-4-5-14-34-21)30(24)20-8-6-7-19(15-20)18(2)31/h3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3-6,9-10,13-14,17,20,28H,7-8,11-12,15-16,18-19H2,1-2H3;12-13,17,19-21H,4-11,14-16H2,1-3H3/t18-,20-,21+;20-;17-,19+,20+,21+/m000/s1.

What are the key properties of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1430.81 g/mol, XLogP of 14.53, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2R)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-pyrazol-1-ylethyl)-3-[2-(2-pyridin-2-ylethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164950619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).