N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C31H36N4O6 — CID 46247393

About N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 46247393) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 46247393
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36N4O6/c36-28(33-19-23-13-14-26-27(18-23)41-21-40-26)12-6-7-17-34-30(38)24-10-4-5-11-25(24)35(31(34)39)20-29(37)32-16-15-22-8-2-1-3-9-22/h4-5,8,10-11,13-14,18H,1-3,6-7,9,12,15-17,19-21H2,(H,32,37)(H,33,36)
• InChIKey: SQXJQYBWTFMYEE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 46247393) is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccc2c(c1)OCO2.

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

The InChIKey is SQXJQYBWTFMYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c36-28(33-19-23-13-14-26-27(18-23)41-21-40-26)12-6-7-17-34-30(38)24-10-4-5-11-25(24)35(31(34)39)20-29(37)32-16-15-22-8-2-1-3-9-22/h4-5,8,10-11,13-14,18H,1-3,6-7,9,12,15-17,19-21H2,(H,32,37)(H,33,36).

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 560.65 g/mol, XLogP of 3.39, 12 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)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 46247393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).