1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C27H24ClN3O4 — CID 1462858

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1462858) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1462858
• Molecular Formula: C27H24ClN3O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C27H24ClN3O4/c1-16-3-4-17(2)25-22(16)12-19(26(32)30-25)14-31(27(33)29-21-8-6-20(28)7-9-21)13-18-5-10-23-24(11-18)35-15-34-23/h3-12H,13-15H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: SVVPVQPYIYNWJH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.76
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-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1462858) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(Cl)cc3)cc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is SVVPVQPYIYNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-16-3-4-17(2)25-22(16)12-19(26(32)30-25)14-31(27(33)29-21-8-6-20(28)7-9-21)13-18-5-10-23-24(11-18)35-15-34-23/h3-12H,13-15H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 489.96 g/mol, XLogP of 5.76, 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-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1462858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).