cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H91F2N13O11 — CID 164954023

About cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164954023) has the molecular formula C79H91F2N13O11 and a molecular weight of 1436.67 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164954023
• Molecular Formula: C79H91F2N13O11
• Molecular Weight: 1436.67 g/mol
• Exact Mass: 1435.69
• IUPAC Name: cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccno3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(F)c4F)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H33F2N3O4.C26H29N3O4.C24H29N7O3/c1-16-5-11-21-22(33(16)29(36)38-4)12-13-23-28(21)32-25(15-19-8-14-24(37-3)27(31)26(19)30)34(23)20-9-6-18(7-10-20)17(2)35;1-16-8-11-20-21(28(16)26(32)33-2)12-13-22-24(20)27-23(14-17-6-4-3-5-7-17)29(22)19-10-9-18(15-19)25(30)31;1-17-4-5-19-20(31(17)24(32)33-2)6-7-21-23(19)28-22(9-14-29-13-3-10-26-29)30(21)15-12-25-16-18-8-11-27-34-18/h8,12-14,16,18,20H,5-7,9-11,15H2,1-4H3;3-7,12-13,16,18-19H,8-11,14-15H2,1-2H3,(H,30,31);3,6-8,10-11,13,17,25H,4-5,9,12,14-16H2,1-2H3/t16-,18?,20?;16-,18-,19+;17-/m000/s1
• InChIKey: AXSPJNRXGDXQAS-JBUIAOCXSA-N
• XLogP: 14.26
• TPSA: 261.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.67
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164954023) is cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccno3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(F)c4F)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@H](C(=O)O)C3)c2CC[C@@H]1C.

What is the InChIKey of cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is AXSPJNRXGDXQAS-JBUIAOCXSA-N. The full InChI is InChI=1S/C29H33F2N3O4.C26H29N3O4.C24H29N7O3/c1-16-5-11-21-22(33(16)29(36)38-4)12-13-23-28(21)32-25(15-19-8-14-24(37-3)27(31)26(19)30)34(23)20-9-6-18(7-10-20)17(2)35;1-16-8-11-20-21(28(16)26(32)33-2)12-13-22-24(20)27-23(14-17-6-4-3-5-7-17)29(22)19-10-9-18(15-19)25(30)31;1-17-4-5-19-20(31(17)24(32)33-2)6-7-21-23(19)28-22(9-14-29-13-3-10-26-29)30(21)15-12-25-16-18-8-11-27-34-18/h8,12-14,16,18,20H,5-7,9-11,15H2,1-4H3;3-7,12-13,16,18-19H,8-11,14-15H2,1-2H3,(H,30,31);3,6-8,10-11,13,17,25H,4-5,9,12,14-16H2,1-2H3/t16-,18?,20?;16-,18-,19+;17-/m000/s1.

What are the key properties of cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1436.67 g/mol, XLogP of 14.26, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclopentane-1-carboxylic acid;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(2,3-difluoro-4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(1,2-oxazol-5-ylmethylamino)ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164954023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).