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

C28H36N4O4 — CID 149261599

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

3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 149261599) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 149261599
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC4CCC(C#N)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H36N4O4/c1-17-6-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(14-18-7-9-19(16-29)10-8-18)32(24)21-5-3-4-20(15-21)27(33)34/h12-13,17-21H,3-11,14-15H2,1-2H3,(H,33,34)/t17-,18?,19?,20?,21?/m0/s1
• InChIKey: XPIMNNQVIHUCNM-OXAFFQKASA-N
• XLogP: 5.63
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 149261599) is 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-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 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(CC4CCC(C#N)CC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is XPIMNNQVIHUCNM-OXAFFQKASA-N. The full InChI is InChI=1S/C28H36N4O4/c1-17-6-11-22-23(31(17)28(35)36-2)12-13-24-26(22)30-25(14-18-7-9-19(16-29)10-8-18)32(24)21-5-3-4-20(15-21)27(33)34/h12-13,17-21H,3-11,14-15H2,1-2H3,(H,33,34)/t17-,18?,19?,20?,21?/m0/s1.

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

3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.62 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-2-[(4-cyanocyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149261599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).