N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C31H36N6O3 — CID 20881090

About N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881090) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20881090
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: CC(C)N(CCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Cc1ccco1
• InChI: InChI=1S/C31H36N6O3/c1-23(2)35(22-25-12-8-21-40-25)19-9-18-32-29(38)16-15-28-33-34-31-36(20-17-24-10-4-3-5-11-24)30(39)26-13-6-7-14-27(26)37(28)31/h3-8,10-14,21,23H,9,15-20,22H2,1-2H3,(H,32,38)
• InChIKey: AVAFHTFQNSIQIW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.23
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-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The IUPAC name of N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881090) is N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

What is the SMILES notation for N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The canonical SMILES for N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CC(C)N(CCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Cc1ccco1.

What is the InChIKey of N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The InChIKey is AVAFHTFQNSIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-23(2)35(22-25-12-8-21-40-25)19-9-18-32-29(38)16-15-28-33-34-31-36(20-17-24-10-4-3-5-11-24)30(39)26-13-6-7-14-27(26)37(28)31/h3-8,10-14,21,23H,9,15-20,22H2,1-2H3,(H,32,38).

What are the key properties of N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 540.67 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[furan-2-ylmethyl(propan-2-yl)amino]propyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).