N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide

C31H25N3O5 — CID 20857181

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide (PubChem CID 20857181) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
• PubChem CID: 20857181
• Molecular Formula: C31H25N3O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
• SMILES: Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21
• InChI: InChI=1S/C31H25N3O5/c1-20-7-5-6-8-23(20)18-33-26-16-22(29(35)32-17-21-11-14-27-28(15-21)39-19-38-27)12-13-25(26)30(36)34(31(33)37)24-9-3-2-4-10-24/h2-16H,17-19H2,1H3,(H,32,35)
• InChIKey: SLYBNNGBTJNHLA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide (CID 20857181) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide is Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

The InChIKey is SLYBNNGBTJNHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-20-7-5-6-8-23(20)18-33-26-16-22(29(35)32-17-21-11-14-27-28(15-21)39-19-38-27)12-13-25(26)30(36)34(31(33)37)24-9-3-2-4-10-24/h2-16H,17-19H2,1H3,(H,32,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide is sourced from PubChem (CID 20857181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).