methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C84H103N15O9 — CID 164972061

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164972061) has the molecular formula C84H103N15O9 and a molecular weight of 1466.84 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-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-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164972061
• Molecular Formula: C84H103N15O9
• Molecular Weight: 1466.84 g/mol
• Exact Mass: 1465.81
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3ccncn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCC5(CCC5)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4CCC(C3)N4)c2CC[C@@H]1C
• InChI: InChI=1S/C30H40N4O4.C27H31N7O3.C27H32N4O2/c1-19-8-9-23-24(33(19)29(37)38-3)10-11-25-28(23)31-26(34(25)22-7-4-6-21(16-22)20(2)35)18-32-15-14-30(12-5-13-30)17-27(32)36;1-19-6-7-21-22(34(19)27(36)37-2)8-9-23-26(21)31-24(11-15-32-14-4-3-5-25(32)35)33(23)16-13-28-17-20-10-12-29-18-30-20;1-17-8-11-22-23(30(17)27(32)33-2)12-13-24-26(22)29-25(14-18-6-4-3-5-7-18)31(24)21-15-19-9-10-20(16-21)28-19/h10-11,19,21-22H,4-9,12-18H2,1-3H3;3-5,8-10,12,14,18-19,28H,6-7,11,13,15-17H2,1-2H3;3-7,12-13,17,19-21,28H,8-11,14-16H2,1-2H3/t19-,21+,22+;19-;17-,19?,20?,21?/m000/s1
• InChIKey: DGKXJHFWVWLMME-VUVUFWFTSA-N
• XLogP: 13.47
• TPSA: 251.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.84
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-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-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164972061) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-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-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-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-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCNCc3ccncn3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CN4CCC5(CCC5)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4CCC(C3)N4)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is DGKXJHFWVWLMME-VUVUFWFTSA-N. The full InChI is InChI=1S/C30H40N4O4.C27H31N7O3.C27H32N4O2/c1-19-8-9-23-24(33(19)29(37)38-3)10-11-25-28(23)31-26(34(25)22-7-4-6-21(16-22)20(2)35)18-32-15-14-30(12-5-13-30)17-27(32)36;1-19-6-7-21-22(34(19)27(36)37-2)8-9-23-26(21)31-24(11-15-32-14-4-3-5-25(32)35)33(23)16-13-28-17-20-10-12-29-18-30-20;1-17-8-11-22-23(30(17)27(32)33-2)12-13-24-26(22)29-25(14-18-6-4-3-5-7-18)31(24)21-15-19-9-10-20(16-21)28-19/h10-11,19,21-22H,4-9,12-18H2,1-3H3;3-5,8-10,12,14,18-19,28H,6-7,11,13,15-17H2,1-2H3;3-7,12-13,17,19-21,28H,8-11,14-16H2,1-2H3/t19-,21+,22+;19-;17-,19?,20?,21?/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1466.84 g/mol, XLogP of 13.47, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(8-azabicyclo[3.2.1]octan-3-yl)-2-benzyl-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-(pyrimidin-4-ylmethylamino)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164972061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).