methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C116H132Cl2F3N13O18 — CID 160905591

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 160905591) has the molecular formula C116H132Cl2F3N13O18 and a molecular weight of 2124.30 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 160905591
• Molecular Formula: C116H132Cl2F3N13O18
• Molecular Weight: 2124.30 g/mol
• Exact Mass: 2121.91
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(OC)cc4Cl)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(Cl)cc(OC)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc5cc[nH]c45)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H33FN4O4.2C29H34ClN3O5.C28H31F2N3O4/c1-16-7-8-22-24(34(16)30(38)39-3)9-10-25-27(22)33-29(35(25)21-6-4-5-18(14-21)17(2)36)28(37)23-15-20(31)13-19-11-12-32-26(19)23;1-16-8-10-22-24(32(16)29(36)38-4)12-13-25-26(22)31-28(27(35)21-11-9-20(37-3)15-23(21)30)33(25)19-7-5-6-18(14-19)17(2)34;1-16-8-9-23-24(32(16)29(36)38-4)10-11-25-26(23)31-28(27(35)19-12-20(30)15-22(14-19)37-3)33(25)21-7-5-6-18(13-21)17(2)34;1-15-7-9-20-23(32(15)28(36)37-3)11-12-24-25(20)31-27(26(35)18-8-10-21(29)22(30)14-18)33(24)19-6-4-5-17(13-19)16(2)34/h9-13,15-16,18,21,28,32,37H,4-8,14H2,1-3H3;9,11-13,15-16,18-19,27,35H,5-8,10,14H2,1-4H3;10-12,14-16,18,21,27,35H,5-9,13H2,1-4H3;8,10-12,14-15,17,19,26,35H,4-7,9,13H2,1-3H3/t16-,18+,21+,28+;16-,18+,19+,27-;16-,18+,21+,27+;15-,17+,19+,26-/m0000/s1
• InChIKey: SQCFIHZOWFMXRC-WMEJHVJQSA-N
• XLogP: 23.61
• TPSA: 372.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.30
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 160905591) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-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-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(F)c(F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(OC)cc4Cl)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(Cl)cc(OC)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc5cc[nH]c45)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is SQCFIHZOWFMXRC-WMEJHVJQSA-N. The full InChI is InChI=1S/C30H33FN4O4.2C29H34ClN3O5.C28H31F2N3O4/c1-16-7-8-22-24(34(16)30(38)39-3)9-10-25-27(22)33-29(35(25)21-6-4-5-18(14-21)17(2)36)28(37)23-15-20(31)13-19-11-12-32-26(19)23;1-16-8-10-22-24(32(16)29(36)38-4)12-13-25-26(22)31-28(27(35)21-11-9-20(37-3)15-23(21)30)33(25)19-7-5-6-18(14-19)17(2)34;1-16-8-9-23-24(32(16)29(36)38-4)10-11-25-26(23)31-28(27(35)19-12-20(30)15-22(14-19)37-3)33(25)21-7-5-6-18(13-21)17(2)34;1-15-7-9-20-23(32(15)28(36)37-3)11-12-24-25(20)31-27(26(35)18-8-10-21(29)22(30)14-18)33(24)19-6-4-5-17(13-19)16(2)34/h9-13,15-16,18,21,28,32,37H,4-8,14H2,1-3H3;9,11-13,15-16,18-19,27,35H,5-8,10,14H2,1-4H3;10-12,14-16,18,21,27,35H,5-9,13H2,1-4H3;8,10-12,14-15,17,19,26,35H,4-7,9,13H2,1-3H3/t16-,18+,21+,28+;16-,18+,19+,27-;16-,18+,21+,27+;15-,17+,19+,26-/m0000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2124.30 g/mol, XLogP of 23.61, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-chloro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-chloro-5-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(3,4-difluorophenyl)-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-1H-indol-7-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 160905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).