1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C27H25N3O5 — CID 1449352

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1449352) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1449352
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C27H25N3O5/c1-17-7-9-19-13-20(26(31)28-22(19)11-17)15-30(14-18-8-10-24-25(12-18)35-16-34-24)27(32)29-21-5-3-4-6-23(21)33-2/h3-13H,14-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: NQMCXXDDXWRVDU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1449352) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O.

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

The InChIKey is NQMCXXDDXWRVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17-7-9-19-13-20(26(31)28-22(19)11-17)15-30(14-18-8-10-24-25(12-18)35-16-34-24)27(32)29-21-5-3-4-6-23(21)33-2/h3-13H,14-16H2,1-2H3,(H,28,31)(H,29,32).

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 471.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1449352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).