N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide

C29H32N4O6 — CID 59541359

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

N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide (PubChem CID 59541359) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
• PubChem CID: 59541359
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
• SMILES: C=CCCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NC2CCCCC2)c1=O
• InChI: InChI=1S/C29H32N4O6/c1-2-3-13-32-28(36)22-11-10-20(27(35)30-16-19-9-12-24-25(14-19)39-18-38-24)15-23(22)33(29(32)37)17-26(34)31-21-7-5-4-6-8-21/h2,9-12,14-15,21H,1,3-8,13,16-18H2,(H,30,35)(H,31,34)
• InChIKey: AYQXEJVUOUOPCG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide (CID 59541359) is N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide is C=CCCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NC2CCCCC2)c1=O.

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

The InChIKey is AYQXEJVUOUOPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-2-3-13-32-28(36)22-11-10-20(27(35)30-16-19-9-12-24-25(14-19)39-18-38-24)15-23(22)33(29(32)37)17-26(34)31-21-7-5-4-6-8-21/h2,9-12,14-15,21H,1,3-8,13,16-18H2,(H,30,35)(H,31,34).

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

N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide is sourced from PubChem (CID 59541359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).