methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C81H101N13O9 — CID 164973137

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164973137) has the molecular formula C81H101N13O9 and a molecular weight of 1400.78 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164973137
• Molecular Formula: C81H101N13O9
• Molecular Weight: 1400.78 g/mol
• Exact Mass: 1399.78
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cnn(C)c3)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.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3C[C@@H]4CC[C@H]3C4)c2CC[C@@H]1C
• InChI: InChI=1S/C27H33N7O3.C27H37N3O4.C27H31N3O2/c1-19-7-8-21-22(34(19)27(36)37-3)9-10-23-26(21)30-24(11-14-32-13-5-4-6-25(32)35)33(23)15-12-28-16-20-17-29-31(2)18-20;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;1-17-8-11-21-22(29(17)27(31)32-2)12-13-23-26(21)28-25(16-18-6-4-3-5-7-18)30(23)24-15-19-9-10-20(24)14-19/h4-6,9-10,13,17-19,28H,7-8,11-12,14-16H2,1-3H3;12-13,17,19-21H,4-11,14-16H2,1-3H3;3-7,12-13,17,19-20,24H,8-11,14-16H2,1-2H3/t19-;17-,19+,20+,21-;17-,19+,20-,24-/m000/s1
• InChIKey: DKCKPTDGLMRHPL-XUYCUYPRSA-N
• XLogP: 14.14
• TPSA: 220.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.78
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
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 methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164973137) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cnn(C)c3)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.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3C[C@@H]4CC[C@H]3C4)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is DKCKPTDGLMRHPL-XUYCUYPRSA-N. The full InChI is InChI=1S/C27H33N7O3.C27H37N3O4.C27H31N3O2/c1-19-7-8-21-22(34(19)27(36)37-3)9-10-23-26(21)30-24(11-14-32-13-5-4-6-25(32)35)33(23)15-12-28-16-20-17-29-31(2)18-20;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;1-17-8-11-21-22(29(17)27(31)32-2)12-13-23-26(21)28-25(16-18-6-4-3-5-7-18)30(23)24-15-19-9-10-20(24)14-19/h4-6,9-10,13,17-19,28H,7-8,11-12,14-16H2,1-3H3;12-13,17,19-21H,4-11,14-16H2,1-3H3;3-7,12-13,17,19-20,24H,8-11,14-16H2,1-2H3/t19-;17-,19+,20+,21-;17-,19+,20-,24-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1400.78 g/mol, XLogP of 14.14, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(2S)-oxan-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164973137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).