N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide

C30H28N4O7 — CID 46254565

About N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide (PubChem CID 46254565) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
• PubChem CID: 46254565
• Molecular Formula: C30H28N4O7
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
• SMILES: C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O
• InChI: InChI=1S/C30H28N4O7/c1-3-13-33-29(37)23-11-6-20(28(36)31-16-19-5-12-25-26(14-19)41-18-40-25)15-24(23)34(30(33)38)17-27(35)32-21-7-9-22(10-8-21)39-4-2/h3,5-12,14-15H,1,4,13,16-18H2,2H3,(H,31,36)(H,32,35)
• InChIKey: FILVABBFAIRGIM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide (CID 46254565) is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide is C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?

The InChIKey is FILVABBFAIRGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O7/c1-3-13-33-29(37)23-11-6-20(28(36)31-16-19-5-12-25-26(14-19)41-18-40-25)15-24(23)34(30(33)38)17-27(35)32-21-7-9-22(10-8-21)39-4-2/h3,5-12,14-15H,1,4,13,16-18H2,2H3,(H,31,36)(H,32,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide has a molecular weight of 556.58 g/mol, XLogP of 3.05, 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)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide is sourced from PubChem (CID 46254565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).