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

C27H32FN3O4 — CID 142545543

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

3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545543) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 142545543
• Molecular Formula: C27H32FN3O4
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.24
• IUPAC Name: 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)cc(C(O)c2nc3c4c(ccc3n2C2CCCC(C(=O)O)C2)N(C)C(C)CC4)c1
• InChI: InChI=1S/C27H32FN3O4/c1-15-7-8-21-22(30(15)2)9-10-23-24(21)29-26(25(32)17-11-18(28)14-20(13-17)35-3)31(23)19-6-4-5-16(12-19)27(33)34/h9-11,13-16,19,25,32H,4-8,12H2,1-3H3,(H,33,34)
• InChIKey: POWRXQJLVKOJNG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545543) is 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-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-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COc1cc(F)cc(C(O)c2nc3c4c(ccc3n2C2CCCC(C(=O)O)C2)N(C)C(C)CC4)c1.

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

The InChIKey is POWRXQJLVKOJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-15-7-8-21-22(30(15)2)9-10-23-24(21)29-26(25(32)17-11-18(28)14-20(13-17)35-3)31(23)19-6-4-5-16(12-19)27(33)34/h9-11,13-16,19,25,32H,4-8,12H2,1-3H3,(H,33,34).

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

3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 481.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).