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

C27H36N6O5 — CID 149037404

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

4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 149037404) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-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-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 149037404
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Nc4ccn(CC(C)(C)O)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H36N6O5/c1-16-5-10-19-20(32(16)26(36)38-4)11-12-21-23(19)29-25(28-22-13-14-31(30-22)15-27(2,3)37)33(21)18-8-6-17(7-9-18)24(34)35/h11-14,16-18,37H,5-10,15H2,1-4H3,(H,34,35)(H,28,29,30)/t16-,17?,18?/m0/s1
• InChIKey: QGWUZOAZLAEKKE-AOCRQIFASA-N
• XLogP: 4.47
• TPSA: 134.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-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-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 149037404) is 4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-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-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-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-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccn(CC(C)(C)O)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

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

The InChIKey is QGWUZOAZLAEKKE-AOCRQIFASA-N. The full InChI is InChI=1S/C27H36N6O5/c1-16-5-10-19-20(32(16)26(36)38-4)11-12-21-23(19)29-25(28-22-13-14-31(30-22)15-27(2,3)37)33(21)18-8-6-17(7-9-18)24(34)35/h11-14,16-18,37H,5-10,15H2,1-4H3,(H,34,35)(H,28,29,30)/t16-,17?,18?/m0/s1.

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

4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149037404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).