N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide

C31H30N4O6 — CID 89204840

About N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide (PubChem CID 89204840) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide
• PubChem CID: 89204840
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide
• SMILES: C=CCCN1C(=C)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(CC(=O)Nc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C31H30N4O6/c1-4-5-14-34-20(2)25-12-7-22(30(37)32-17-21-6-13-27-28(15-21)41-19-40-27)16-26(25)35(31(34)38)18-29(36)33-23-8-10-24(39-3)11-9-23/h4,6-13,15-16H,1-2,5,14,17-19H2,3H3,(H,32,37)(H,33,36)
• InChIKey: GODMYOPUNINQIS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide (CID 89204840) is N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide is C=CCCN1C(=C)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N(CC(=O)Nc2ccc(OC)cc2)C1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide?

The InChIKey is GODMYOPUNINQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-4-5-14-34-20(2)25-12-7-22(30(37)32-17-21-6-13-27-28(15-21)41-19-40-27)16-26(25)35(31(34)38)18-29(36)33-23-8-10-24(39-3)11-9-23/h4,6-13,15-16H,1-2,5,14,17-19H2,3H3,(H,32,37)(H,33,36).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-methylidene-2-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 89204840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).