methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C84H105FN12O11 — CID 164975124

About methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 164975124) has the molecular formula C84H105FN12O11 and a molecular weight of 1477.83 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 164975124
• Molecular Formula: C84H105FN12O11
• Molecular Weight: 1477.83 g/mol
• Exact Mass: 1476.80
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNC3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(F)ccc4OC)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H34FN3O4.C28H33N3O4.C27H38N6O3/c1-17-5-11-23-24(32(17)29(35)37-4)12-13-25-28(23)31-27(16-20-15-21(30)8-14-26(20)36-3)33(25)22-9-6-19(7-10-22)18(2)34;1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-19-4-9-22-23(33(19)27(35)36-2)10-11-24-26(22)30-25(12-16-31-15-3-13-29-31)32(24)17-14-28-21-7-5-20(18-34)6-8-21/h8,12-15,17,19,22H,5-7,9-11,16H2,1-4H3;3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3,10-11,13,15,19-21,28,34H,4-9,12,14,16-18H2,1-2H3/t17-,19?,22?;18-,20-,21-;19-,20?,21?/m000/s1
• InChIKey: DRARNHJIKYKJCK-MXNBXLNOSA-N
• XLogP: 15.07
• TPSA: 255.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.83
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 164975124) is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3[C@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNC3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(F)ccc4OC)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DRARNHJIKYKJCK-MXNBXLNOSA-N. The full InChI is InChI=1S/C29H34FN3O4.C28H33N3O4.C27H38N6O3/c1-17-5-11-23-24(32(17)29(35)37-4)12-13-25-28(23)31-27(16-20-15-21(30)8-14-26(20)36-3)33(25)22-9-6-19(7-10-22)18(2)34;1-18-11-13-22-23(30(18)28(34)35-2)14-15-24-26(22)29-25(16-12-19-7-4-3-5-8-19)31(24)21-10-6-9-20(17-21)27(32)33;1-19-4-9-22-23(33(19)27(35)36-2)10-11-24-26(22)30-25(12-16-31-15-3-13-29-31)32(24)17-14-28-21-7-5-20(18-34)6-8-21/h8,12-15,17,19,22H,5-7,9-11,16H2,1-4H3;3-5,7-8,14-15,18,20-21H,6,9-13,16-17H2,1-2H3,(H,32,33);3,10-11,13,15,19-21,28,34H,4-9,12,14,16-18H2,1-2H3/t17-,19?,22?;18-,20-,21-;19-,20?,21?/m000/s1.

What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1477.83 g/mol, XLogP of 15.07, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(5-fluoro-2-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;trans-(1S,3S)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164975124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).