methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C85H103N13O9 — CID 165110485

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165110485) has the molecular formula C85H103N13O9 and a molecular weight of 1450.84 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165110485
• Molecular Formula: C85H103N13O9
• Molecular Weight: 1450.84 g/mol
• Exact Mass: 1449.80
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cccnc3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC3CCCCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H38N4O4.C28H32N6O3.C27H33N3O2/c1-18(2)38-28-11-7-9-22(31-28)17-27-32-29-24-13-12-19(3)33(30(36)37-5)25(24)14-15-26(29)34(27)23-10-6-8-21(16-23)20(4)35;1-20-8-9-22-23(34(20)28(36)37-2)10-11-24-27(22)31-25(12-16-32-15-4-3-7-26(32)35)33(24)17-14-30-19-21-6-5-13-29-18-21;1-19-13-14-22-23(30(19)27(31)32-2)15-16-24-26(22)28-25(17-20-9-5-3-6-10-20)29(24)18-21-11-7-4-8-12-21/h7,9,11,14-15,18-19,21,23H,6,8,10,12-13,16-17H2,1-5H3;3-7,10-11,13,15,18,20,30H,8-9,12,14,16-17,19H2,1-2H3;3,5-6,9-10,15-16,19,21H,4,7-8,11-14,17-18H2,1-2H3/t19-,21+,23+;20-;19-/m000/s1
• InChIKey: ZWDBPORTDVWANW-HSIXZOAOSA-N
• XLogP: 15.69
• TPSA: 228.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.84
LogP ≤ 5	15.69
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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165110485) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3cccnc3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC3CCCCC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ZWDBPORTDVWANW-HSIXZOAOSA-N. The full InChI is InChI=1S/C30H38N4O4.C28H32N6O3.C27H33N3O2/c1-18(2)38-28-11-7-9-22(31-28)17-27-32-29-24-13-12-19(3)33(30(36)37-5)25(24)14-15-26(29)34(27)23-10-6-8-21(16-23)20(4)35;1-20-8-9-22-23(34(20)28(36)37-2)10-11-24-27(22)31-25(12-16-32-15-4-3-7-26(32)35)33(24)17-14-30-19-21-6-5-13-29-18-21;1-19-13-14-22-23(30(19)27(31)32-2)15-16-24-26(22)28-25(17-20-9-5-3-6-10-20)29(24)18-21-11-7-4-8-12-21/h7,9,11,14-15,18-19,21,23H,6,8,10,12-13,16-17H2,1-5H3;3-7,10-11,13,15,18,20,30H,8-9,12,14,16-17,19H2,1-2H3;3,5-6,9-10,15-16,19,21H,4,7-8,11-14,17-18H2,1-2H3/t19-,21+,23+;20-;19-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1450.84 g/mol, XLogP of 15.69, 18 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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-(cyclohexylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-[2-(pyridin-3-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165110485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).