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

C118H133F3N14O20 — CID 159278257

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 159278257) has the molecular formula C118H133F3N14O20 and a molecular weight of 2124.43 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 159278257
• Molecular Formula: C118H133F3N14O20
• Molecular Weight: 2124.43 g/mol
• Exact Mass: 2122.98
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5ocnc5c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H34N4O5.C30H35N3O5.C29H32F3N3O5.C29H32N4O5/c1-16-8-10-22-24(33(16)30(37)38-4)11-12-25-27(22)32-29(34(25)21-7-5-6-19(14-21)17(2)35)28(36)20-9-13-26-23(15-20)31-18(3)39-26;1-17-7-9-23-24(32(17)30(36)37-3)10-11-25-27(23)31-29(33(25)22-6-4-5-19(16-22)18(2)34)28(35)21-8-12-26-20(15-21)13-14-38-26;1-15-7-9-20-22(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;1-16-7-9-21-23(32(16)29(36)37-3)10-11-24-26(21)31-28(33(24)20-6-4-5-18(13-20)17(2)34)27(35)19-8-12-25-22(14-19)30-15-38-25/h9,11-13,15-16,19,21,28,36H,5-8,10,14H2,1-4H3;8,10-12,15,17,19,22,28,35H,4-7,9,13-14,16H2,1-3H3;8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3;8,10-12,14-16,18,20,27,35H,4-7,9,13H2,1-3H3/t16-,19+,21+,28+;17-,19+,22+,28+;15-,17+,19+,26-;16-,18+,20+,27+/m0000/s1
• InChIKey: KYOWROWPCJMSEG-VAKINIHASA-N
• XLogP: 22.65
• TPSA: 409.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.43
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 159278257) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-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)ccc4OC(F)F)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc5ocnc5c4)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)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is KYOWROWPCJMSEG-VAKINIHASA-N. The full InChI is InChI=1S/C30H34N4O5.C30H35N3O5.C29H32F3N3O5.C29H32N4O5/c1-16-8-10-22-24(33(16)30(37)38-4)11-12-25-27(22)32-29(34(25)21-7-5-6-19(14-21)17(2)35)28(36)20-9-13-26-23(15-20)31-18(3)39-26;1-17-7-9-23-24(32(17)30(36)37-3)10-11-25-27(23)31-29(33(25)22-6-4-5-19(16-22)18(2)34)28(35)21-8-12-26-20(15-21)13-14-38-26;1-15-7-9-20-22(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;1-16-7-9-21-23(32(16)29(36)37-3)10-11-24-26(21)31-28(33(24)20-6-4-5-18(13-20)17(2)34)27(35)19-8-12-25-22(14-19)30-15-38-25/h9,11-13,15-16,19,21,28,36H,5-8,10,14H2,1-4H3;8,10-12,15,17,19,22,28,35H,4-7,9,13-14,16H2,1-3H3;8,10-12,14-15,17,19,26,28,37H,4-7,9,13H2,1-3H3;8,10-12,14-16,18,20,27,35H,4-7,9,13H2,1-3H3/t16-,19+,21+,28+;17-,19+,22+,28+;15-,17+,19+,26-;16-,18+,20+,27+/m0000/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2124.43 g/mol, XLogP of 22.65, 18 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-1,3-benzoxazol-5-yl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-[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)-2,3-dihydro-1-benzofuran-5-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)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 159278257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).