N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C25H27N5O4 — CID 20881168

About N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881168) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20881168
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccc4c(c3)OCO4)nnc12
• InChI: InChI=1S/C25H27N5O4/c1-16(2)11-12-29-24(32)18-5-3-4-6-19(18)30-22(27-28-25(29)30)9-10-23(31)26-14-17-7-8-20-21(13-17)34-15-33-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: CWRLAJRZSWDMKS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881168) is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccc4c(c3)OCO4)nnc12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The InChIKey is CWRLAJRZSWDMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16(2)11-12-29-24(32)18-5-3-4-6-19(18)30-22(27-28-25(29)30)9-10-23(31)26-14-17-7-8-20-21(13-17)34-15-33-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 3.07, 8 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)-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).