1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea

C26H25ClN4O — CID 3216893

About 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea

1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 3216893) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 3216893
• Molecular Formula: C26H25ClN4O
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.17
• IUPAC Name: 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
• SMILES: Cc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2nc1Cl
• InChI: InChI=1S/C26H25ClN4O/c1-17-10-11-21-13-22(25(27)30-24(21)19(17)3)16-31(15-20-8-6-12-28-14-20)26(32)29-23-9-5-4-7-18(23)2/h4-14H,15-16H2,1-3H3,(H,29,32)
• InChIKey: GAVOXURKNXERQU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea (CID 3216893) is 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea is Cc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2nc1Cl.

What is the InChIKey of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea?

The InChIKey is GAVOXURKNXERQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-17-10-11-21-13-22(25(27)30-24(21)19(17)3)16-31(15-20-8-6-12-28-14-20)26(32)29-23-9-5-4-7-18(23)2/h4-14H,15-16H2,1-3H3,(H,29,32).

What are the key properties of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea?

1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 444.97 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 3216893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).