4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H98FN15O10 — CID 165104012

About 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165104012) has the molecular formula C82H98FN15O10 and a molecular weight of 1472.78 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165104012
• Molecular Formula: C82H98FN15O10
• Molecular Weight: 1472.78 g/mol
• Exact Mass: 1471.76
• IUPAC Name: 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCc4ccn(C)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(F)cc(OC)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(c4nn[nH]n4)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H34FN3O4.C27H31N7O2.C26H33N5O4/c1-17-8-9-24-25(32(17)29(35)37-4)10-11-26-28(24)31-27(14-19-12-21(30)16-23(13-19)36-3)33(26)22-7-5-6-20(15-22)18(2)34;1-17-8-13-21-22(33(17)27(35)36-2)14-15-23-25(21)28-24(16-18-6-4-3-5-7-18)34(23)20-11-9-19(10-12-20)26-29-31-32-30-26;1-16-4-10-20-21(30(16)26(34)35-3)11-12-22-24(20)27-23(13-7-18-14-15-29(2)28-18)31(22)19-8-5-17(6-9-19)25(32)33/h10-13,16-17,20,22H,5-9,14-15H2,1-4H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H,29,30,31,32);11-12,14-17,19H,4-10,13H2,1-3H3,(H,32,33)/t17-,20+,22+;17-,19?,20?;16-,17?,19?/m000/s1
• InChIKey: YVDNDLQSBOGFHG-VXNIJZRHSA-N
• XLogP: 15.23
• TPSA: 277.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.78
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165104012) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCc4ccn(C)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(F)cc(OC)c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCC(c4nn[nH]n4)CC3)c2CC[C@@H]1C.

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

The InChIKey is YVDNDLQSBOGFHG-VXNIJZRHSA-N. The full InChI is InChI=1S/C29H34FN3O4.C27H31N7O2.C26H33N5O4/c1-17-8-9-24-25(32(17)29(35)37-4)10-11-26-28(24)31-27(14-19-12-21(30)16-23(13-19)36-3)33(26)22-7-5-6-20(15-22)18(2)34;1-17-8-13-21-22(33(17)27(35)36-2)14-15-23-25(21)28-24(16-18-6-4-3-5-7-18)34(23)20-11-9-19(10-12-20)26-29-31-32-30-26;1-16-4-10-20-21(30(16)26(34)35-3)11-12-22-24(20)27-23(13-7-18-14-15-29(2)28-18)31(22)19-8-5-17(6-9-19)25(32)33/h10-13,16-17,20,22H,5-9,14-15H2,1-4H3;3-7,14-15,17,19-20H,8-13,16H2,1-2H3,(H,29,30,31,32);11-12,14-17,19H,4-10,13H2,1-3H3,(H,32,33)/t17-,20+,22+;17-,19?,20?;16-,17?,19?/m000/s1.

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1472.78 g/mol, XLogP of 15.23, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[2-(1-methylpyrazol-3-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(3-fluoro-5-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[4-(2H-tetrazol-5-yl)cyclohexyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165104012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).