4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C31H38FN3O5 — CID 174209969

About 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174209969) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174209969
• Molecular Formula: C31H38FN3O5
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](c4ccc(OC)c(F)c4)C(C)C)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C31H38FN3O5/c1-17(2)27(20-9-15-26(39-4)23(32)16-20)29-33-28-22-12-6-18(3)34(31(38)40-5)24(22)13-14-25(28)35(29)21-10-7-19(8-11-21)30(36)37/h9,13-19,21,27H,6-8,10-12H2,1-5H3,(H,36,37)/t18-,19?,21?,27+/m0/s1
• InChIKey: RXVBNVVJQDCMOA-OQGIOFDRSA-N
• XLogP: 6.70
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174209969) is 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@@H](c4ccc(OC)c(F)c4)C(C)C)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

What is the InChIKey of 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is RXVBNVVJQDCMOA-OQGIOFDRSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-17(2)27(20-9-15-26(39-4)23(32)16-20)29-33-28-22-12-6-18(3)34(31(38)40-5)24(22)13-14-25(28)35(29)21-10-7-19(8-11-21)30(36)37/h9,13-19,21,27H,6-8,10-12H2,1-5H3,(H,36,37)/t18-,19?,21?,27+/m0/s1.

What are the key properties of 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 551.66 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174209969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).