N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C29H26N4O5 — CID 15989330

About N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 15989330) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 15989330
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: N#Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
• InChI: InChI=1S/C29H26N4O5/c30-16-21-7-1-2-8-22(21)18-33-24-10-4-3-9-23(24)28(35)32(29(33)36)14-6-5-11-27(34)31-17-20-12-13-25-26(15-20)38-19-37-25/h1-4,7-10,12-13,15H,5-6,11,14,17-19H2,(H,31,34)
• InChIKey: PLJCUBNJPYTQKR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 15989330) is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is N#Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The InChIKey is PLJCUBNJPYTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c30-16-21-7-1-2-8-22(21)18-33-24-10-4-3-9-23(24)28(35)32(29(33)36)14-6-5-11-27(34)31-17-20-12-13-25-26(15-20)38-19-37-25/h1-4,7-10,12-13,15H,5-6,11,14,17-19H2,(H,31,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 510.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 15989330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).