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

C117H137Cl2FN12O20 — CID 161045279

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-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-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 161045279) has the molecular formula C117H137Cl2FN12O20 and a molecular weight of 2121.35 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 161045279
• Molecular Formula: C117H137Cl2FN12O20
• Molecular Weight: 2121.35 g/mol
• Exact Mass: 2118.94
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)c4cccc5c4OCC5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(Cl)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)c(Cl)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)c(F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H35N3O5.2C29H34ClN3O5.C29H34FN3O5/c1-17-10-11-22-24(32(17)30(36)37-3)12-13-25-26(22)31-29(33(25)21-8-4-7-20(16-21)18(2)34)27(35)23-9-5-6-19-14-15-38-28(19)23;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;2*1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)19-9-13-25(37-3)22(30)15-19)33(24)20-7-5-6-18(14-20)17(2)34/h5-6,9,12-13,17,20-21,27,35H,4,7-8,10-11,14-16H2,1-3H3;3*9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3/t17-,20+,21+,27-;3*16-,18+,20+,27+/m0000/s1
• InChIKey: UBKQKCGAZBXTTM-ZUSGKLRLSA-N
• XLogP: 22.79
• TPSA: 375.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.35
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 161045279) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cccc5c4OCC5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(Cl)ccc4OC)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)c(Cl)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(OC)c(F)c4)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-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is UBKQKCGAZBXTTM-ZUSGKLRLSA-N. The full InChI is InChI=1S/C30H35N3O5.2C29H34ClN3O5.C29H34FN3O5/c1-17-10-11-22-24(32(17)30(36)37-3)12-13-25-26(22)31-29(33(25)21-8-4-7-20(16-21)18(2)34)27(35)23-9-5-6-19-14-15-38-28(19)23;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;2*1-16-8-10-21-23(32(16)29(36)38-4)11-12-24-26(21)31-28(27(35)19-9-13-25(37-3)22(30)15-19)33(24)20-7-5-6-18(14-20)17(2)34/h5-6,9,12-13,17,20-21,27,35H,4,7-8,10-11,14-16H2,1-3H3;3*9,11-13,15-16,18,20,27,35H,5-8,10,14H2,1-4H3/t17-,20+,21+,27-;3*16-,18+,20+,27+/m0000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-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-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2121.35 g/mol, XLogP of 22.79, 19 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-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)-(5-chloro-2-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-2,3-dihydro-1-benzofuran-7-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 161045279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).