1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

C26H31N3O3 — CID 1462484

About 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 1462484) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 1462484
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCCC2)cc1
• InChI: InChI=1S/C26H31N3O3/c1-17-13-18(2)23-15-19(25(30)28-24(23)14-17)16-29(21-7-5-4-6-8-21)26(31)27-20-9-11-22(32-3)12-10-20/h9-15,21H,4-8,16H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: NBBRHXPALFKNGA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (CID 1462484) is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCCC2)cc1.

What is the InChIKey of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is NBBRHXPALFKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-13-18(2)23-15-19(25(30)28-24(23)14-17)16-29(21-7-5-4-6-8-21)26(31)27-20-9-11-22(32-3)12-10-20/h9-15,21H,4-8,16H2,1-3H3,(H,27,31)(H,28,30).

What are the key properties of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 433.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1462484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).