methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C84H105N15O11 — CID 165079485

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165079485) has the molecular formula C84H105N15O11 and a molecular weight of 1500.86 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165079485
• Molecular Formula: C84H105N15O11
• Molecular Weight: 1500.86 g/mol
• Exact Mass: 1499.81
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cc[nH]c(=O)c3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCC(C)(C)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)cc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C
• InChI: InChI=1S/C29H40N4O4.C29H36N4O3.C26H29N7O4/c1-18-9-10-22-23(32(18)28(36)37-5)11-12-24-27(22)30-25(17-31-14-13-29(3,4)16-26(31)35)33(24)21-8-6-7-20(15-21)19(2)34;1-19-4-9-23-24(32(19)28(34)36-3)10-11-25-27(23)31-26(16-20-5-7-22(35-2)8-6-20)33(25)21-12-14-29(15-13-21)17-30-18-29;1-17-4-5-19-20(33(17)26(36)37-2)6-7-21-25(19)30-22(9-13-31-12-3-10-29-31)32(21)16-24(35)28-15-18-8-11-27-23(34)14-18/h11-12,18,20-21H,6-10,13-17H2,1-5H3;5-8,10-11,19,21,30H,4,9,12-18H2,1-3H3;3,6-8,10-12,14,17H,4-5,9,13,15-16H2,1-2H3,(H,27,34)(H,28,35)/t18-,20+,21+;19-;17-/m000/s1
• InChIKey: UWNXIYNIYLQEHX-DWJRUOFPSA-N
• XLogP: 13.05
• TPSA: 280.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.86
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165079485) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cc[nH]c(=O)c3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCC(C)(C)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)cc4)n3C3CCC4(CC3)CNC4)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is UWNXIYNIYLQEHX-DWJRUOFPSA-N. The full InChI is InChI=1S/C29H40N4O4.C29H36N4O3.C26H29N7O4/c1-18-9-10-22-23(32(18)28(36)37-5)11-12-24-27(22)30-25(17-31-14-13-29(3,4)16-26(31)35)33(24)21-8-6-7-20(15-21)19(2)34;1-19-4-9-23-24(32(19)28(34)36-3)10-11-25-27(23)31-26(16-20-5-7-22(35-2)8-6-20)33(25)21-12-14-29(15-13-21)17-30-18-29;1-17-4-5-19-20(33(17)26(36)37-2)6-7-21-25(19)30-22(9-13-31-12-3-10-29-31)32(21)16-24(35)28-15-18-8-11-27-23(34)14-18/h11-12,18,20-21H,6-10,13-17H2,1-5H3;5-8,10-11,19,21,30H,4,9,12-18H2,1-3H3;3,6-8,10-12,14,17H,4-5,9,13,15-16H2,1-2H3,(H,27,34)(H,28,35)/t18-,20+,21+;19-;17-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1500.86 g/mol, XLogP of 13.05, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(2-azaspiro[3.5]nonan-7-yl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165079485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).