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

C117H132F5N13O17 — CID 162124317

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 162124317) has the molecular formula C117H132F5N13O17 and a molecular weight of 2087.41 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 162124317
• Molecular Formula: C117H132F5N13O17
• Molecular Weight: 2087.41 g/mol
• Exact Mass: 2085.98
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC4CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc(F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.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)c4ccc5c(c4)C=NC5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C31H36FN3O5.C30H34N4O4.2C28H31F2N3O4/c1-17-7-11-23-25(34(17)31(38)39-3)12-13-26-28(23)33-30(35(26)21-6-4-5-19(15-21)18(2)36)29(37)24-16-20(32)8-14-27(24)40-22-9-10-22;1-17-7-10-24-25(33(17)30(37)38-3)11-12-26-27(24)32-29(34(26)23-6-4-5-19(14-23)18(2)35)28(36)20-8-9-21-15-31-16-22(21)13-20;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;1-15-7-8-22-23(32(15)28(36)37-3)9-10-24-25(22)31-27(26(35)18-11-19(29)14-20(30)12-18)33(24)21-6-4-5-17(13-21)16(2)34/h8,12-14,16-17,19,21-22,29,37H,4-7,9-11,15H2,1-3H3;8-9,11-13,16-17,19,23,28,36H,4-7,10,14-15H2,1-3H3;8,10-12,14-15,17,19,26,35H,4-7,9,13H2,1-3H3;9-12,14-15,17,21,26,35H,4-8,13H2,1-3H3/t17-,19+,21+,29-;17-,19+,23+,28+;15-,17+,19+,26+;15-,17+,21+,26+/m0000/s1
• InChIKey: ZHVCARNMXIKYCO-OTXHXFMRSA-N
• XLogP: 22.55
• TPSA: 360.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.41
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	4
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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 162124317) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)ccc4OC4CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4cc(F)cc(F)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.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)c4ccc5c(c4)C=NC5)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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ZHVCARNMXIKYCO-OTXHXFMRSA-N. The full InChI is InChI=1S/C31H36FN3O5.C30H34N4O4.2C28H31F2N3O4/c1-17-7-11-23-25(34(17)31(38)39-3)12-13-26-28(23)33-30(35(26)21-6-4-5-19(15-21)18(2)36)29(37)24-16-20(32)8-14-27(24)40-22-9-10-22;1-17-7-10-24-25(33(17)30(37)38-3)11-12-26-27(24)32-29(34(26)23-6-4-5-19(14-23)18(2)35)28(36)20-8-9-21-15-31-16-22(21)13-20;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;1-15-7-8-22-23(32(15)28(36)37-3)9-10-24-25(22)31-27(26(35)18-11-19(29)14-20(30)12-18)33(24)21-6-4-5-17(13-21)16(2)34/h8,12-14,16-17,19,21-22,29,37H,4-7,9-11,15H2,1-3H3;8-9,11-13,16-17,19,23,28,36H,4-7,10,14-15H2,1-3H3;8,10-12,14-15,17,19,26,35H,4-7,9,13H2,1-3H3;9-12,14-15,17,21,26,35H,4-8,13H2,1-3H3/t17-,19+,21+,29-;17-,19+,23+,28+;15-,17+,19+,26+;15-,17+,21+,26+/m0000/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(2-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2087.41 g/mol, XLogP of 22.55, 18 rotatable bonds, 4 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-cyclopropyloxy-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)-(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)-(3,5-difluorophenyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-hydroxy(1H-isoindol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 162124317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).