1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C26H22ClN3O4 — CID 1467509

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1467509) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1467509
• Molecular Formula: C26H22ClN3O4
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.13
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12
• InChI: InChI=1S/C26H22ClN3O4/c1-16-5-4-6-18-12-19(25(31)29-24(16)18)14-30(26(32)28-21-8-3-2-7-20(21)27)13-17-9-10-22-23(11-17)34-15-33-22/h2-12H,13-15H2,1H3,(H,28,32)(H,29,31)
• InChIKey: PJPFXSXUHCMLIS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1467509) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is PJPFXSXUHCMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-16-5-4-6-18-12-19(25(31)29-24(16)18)14-30(26(32)28-21-8-3-2-7-20(21)27)13-17-9-10-22-23(11-17)34-15-33-22/h2-12H,13-15H2,1H3,(H,28,32)(H,29,31).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 475.93 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1467509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).