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

C27H37N3O5 — CID 147670956

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

3-[(7S)-2-[(2-hydroxycyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 147670956) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[(7S)-2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 147670956
• Molecular Formula: C27H37N3O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.27
• IUPAC Name: 3-[(7S)-2-[(2-hydroxycyclohexyl)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(CC4CCCCC4O)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H37N3O5/c1-16-10-11-20-21(29(16)27(34)35-2)12-13-22-25(20)28-24(15-17-6-3-4-9-23(17)31)30(22)19-8-5-7-18(14-19)26(32)33/h12-13,16-19,23,31H,3-11,14-15H2,1-2H3,(H,32,33)/t16-,17?,18?,19?,23?/m0/s1
• InChIKey: GNFJHLUITHGZCH-LXGFQCHUSA-N
• XLogP: 4.85
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 147670956) is 3-[(7S)-2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)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(CC4CCCCC4O)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is GNFJHLUITHGZCH-LXGFQCHUSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-16-10-11-20-21(29(16)27(34)35-2)12-13-22-25(20)28-24(15-17-6-3-4-9-23(17)31)30(22)19-8-5-7-18(14-19)26(32)33/h12-13,16-19,23,31H,3-11,14-15H2,1-2H3,(H,32,33)/t16-,17?,18?,19?,23?/m0/s1.

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

3-[(7S)-2-[(2-hydroxycyclohexyl)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 483.61 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-2-[(2-hydroxycyclohexyl)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 147670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).