methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C115H136F4N12O17 — CID 165111314

About methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165111314) has the molecular formula C115H136F4N12O17 and a molecular weight of 2034.41 g/mol. Its IUPAC name is methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165111314
• Molecular Formula: C115H136F4N12O17
• Molecular Weight: 2034.41 g/mol
• Exact Mass: 2033.01
• IUPAC Name: methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H32F3N3O5.C29H34FN3O5.C28H33N3O4.C28H33N3O3.CH4/c1-15-7-9-20-22(34(15)29(38)39-3)10-11-23-25(20)33-27(35(23)19-6-4-5-17(13-19)16(2)36)26(37)21-14-18(30)8-12-24(21)40-28(31)32;1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)22-15-19(30)9-13-25(22)37-3)33(24)20-7-5-6-18(14-20)17(2)34;1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-27(26(33)19-8-5-4-6-9-19)31(24)21-11-7-10-20(16-21)18(2)32;1-18-12-13-23-24(30(18)28(33)34-3)14-15-25-27(23)29-26(16-20-8-5-4-6-9-20)31(25)22-11-7-10-21(17-22)19(2)32;/h8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3;9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3;4-6,8-9,14-15,17,20-21,26,33H,7,10-13,16H2,1-3H3;4-6,8-9,14-15,18,21-22H,7,10-13,16-17H2,1-3H3;1H4/t15-,17+,19+,26+;16-,18+,20+,27+;17-,20+,21+,26+;18-,21+,22+;/m0000./s1
• InChIKey: ZZPCZEXVRWMEKI-FCSTZVKNSA-N
• XLogP: 23.42
• TPSA: 336.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.41
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165111314) is methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ZZPCZEXVRWMEKI-FCSTZVKNSA-N. The full InChI is InChI=1S/C29H32F3N3O5.C29H34FN3O5.C28H33N3O4.C28H33N3O3.CH4/c1-15-7-9-20-22(34(15)29(38)39-3)10-11-23-25(20)33-27(35(23)19-6-4-5-17(13-19)16(2)36)26(37)21-14-18(30)8-12-24(21)40-28(31)32;1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)22-15-19(30)9-13-25(22)37-3)33(24)20-7-5-6-18(14-20)17(2)34;1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-27(26(33)19-8-5-4-6-9-19)31(24)21-11-7-10-20(16-21)18(2)32;1-18-12-13-23-24(30(18)28(33)34-3)14-15-25-27(23)29-26(16-20-8-5-4-6-9-20)31(25)22-11-7-10-21(17-22)19(2)32;/h8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3;9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3;4-6,8-9,14-15,17,20-21,26,33H,7,10-13,16H2,1-3H3;4-6,8-9,14-15,18,21-22H,7,10-13,16-17H2,1-3H3;1H4/t15-,17+,19+,26+;16-,18+,20+,27+;17-,20+,21+,26+;18-,21+,22+;/m0000./s1.

What are the key properties of methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2034.41 g/mol, XLogP of 23.42, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165111314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).