N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

C29H28N4O7 — CID 15989362

About N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 15989362) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• PubChem CID: 15989362
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• SMILES: COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1
• InChI: InChI=1S/C29H28N4O7/c1-38-21-7-4-6-20(15-21)31-27(35)17-33-23-9-3-2-8-22(23)28(36)32(29(33)37)13-5-10-26(34)30-16-19-11-12-24-25(14-19)40-18-39-24/h2-4,6-9,11-12,14-15H,5,10,13,16-18H2,1H3,(H,30,34)(H,31,35)
• InChIKey: HANKPMCLRIWBEY-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 15989362) is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

The InChIKey is HANKPMCLRIWBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-38-21-7-4-6-20(15-21)31-27(35)17-33-23-9-3-2-8-22(23)28(36)32(29(33)37)13-5-10-26(34)30-16-19-11-12-24-25(14-19)40-18-39-24/h2-4,6-9,11-12,14-15H,5,10,13,16-18H2,1H3,(H,30,34)(H,31,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 544.56 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 15989362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).