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

C27H33N3O4 — CID 142545546

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

3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545546) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 142545546
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cccc(C(O)c2nc3c4c(ccc3n2C2CCCC(C(=O)O)C2)N(C)C(C)CC4)c1
• InChI: InChI=1S/C27H33N3O4/c1-16-10-11-21-22(29(16)2)12-13-23-24(21)28-26(25(31)17-6-5-9-20(15-17)34-3)30(23)19-8-4-7-18(14-19)27(32)33/h5-6,9,12-13,15-16,18-19,25,31H,4,7-8,10-11,14H2,1-3H3,(H,32,33)
• InChIKey: JLZVFSSBUKCNEG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545546) is 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COc1cccc(C(O)c2nc3c4c(ccc3n2C2CCCC(C(=O)O)C2)N(C)C(C)CC4)c1.

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

The InChIKey is JLZVFSSBUKCNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-16-10-11-21-22(29(16)2)12-13-23-24(21)28-26(25(31)17-6-5-9-20(15-17)34-3)30(23)19-8-4-7-18(14-19)27(32)33/h5-6,9,12-13,15-16,18-19,25,31H,4,7-8,10-11,14H2,1-3H3,(H,32,33).

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

3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).