methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H101FN14O10 — CID 165008801

About methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165008801) has the molecular formula C80H101FN14O10 and a molecular weight of 1437.77 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165008801
• Molecular Formula: C80H101FN14O10
• Molecular Weight: 1437.77 g/mol
• Exact Mass: 1436.78
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(N(C)C)c(F)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3C3CCC(O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H37FN4O3.C25H34N6O3.C25H30N4O4/c1-18-6-12-23-25(34(18)30(37)38-5)14-15-27-29(23)32-28(17-20-7-13-26(33(3)4)24(31)16-20)35(27)22-10-8-21(9-11-22)19(2)36;1-18-5-6-20-21(31(18)25(32)33-3)7-8-22-24(20)27-23(9-13-29-12-4-11-26-29)30(22)15-14-28(2)19-10-16-34-17-19;1-16-6-11-19-20(28(16)25(32)33-2)12-13-21-24(19)26-22(15-27-14-4-3-5-23(27)31)29(21)17-7-9-18(30)10-8-17/h7,13-16,18,21-22H,6,8-12,17H2,1-5H3;4,7-8,11-12,18-19H,5-6,9-10,13-17H2,1-3H3;3-5,12-14,16-18,30H,6-11,15H2,1-2H3/t18-,21?,22?;18-,19-;16-,17?,18?/m000/s1
• InChIKey: JJKOWWAQIGROOJ-NIQOCYSJSA-N
• XLogP: 12.79
• TPSA: 234.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165008801) is methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]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-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(N(C)C)c(F)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3C3CCC(O)CC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is JJKOWWAQIGROOJ-NIQOCYSJSA-N. The full InChI is InChI=1S/C30H37FN4O3.C25H34N6O3.C25H30N4O4/c1-18-6-12-23-25(34(18)30(37)38-5)14-15-27-29(23)32-28(17-20-7-13-26(33(3)4)24(31)16-20)35(27)22-10-8-21(9-11-22)19(2)36;1-18-5-6-20-21(31(18)25(32)33-3)7-8-22-24(20)27-23(9-13-29-12-4-11-26-29)30(22)15-14-28(2)19-10-16-34-17-19;1-16-6-11-19-20(28(16)25(32)33-2)12-13-21-24(19)26-22(15-27-14-4-3-5-23(27)31)29(21)17-7-9-18(30)10-8-17/h7,13-16,18,21-22H,6,8-12,17H2,1-5H3;4,7-8,11-12,18-19H,5-6,9-10,13-17H2,1-3H3;3-5,12-14,16-18,30H,6-11,15H2,1-2H3/t18-,21?,22?;18-,19-;16-,17?,18?/m000/s1.

What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1437.77 g/mol, XLogP of 12.79, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-hydroxycyclohexyl)-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165008801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).