3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

C27H32N6O2 — CID 20880782

About 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (PubChem CID 20880782) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
• PubChem CID: 20880782
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
• SMILES: CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C27H32N6O2/c1-20-9-7-8-17-31(20)18-16-28-25(34)15-14-24-29-30-27-32(19-21-10-3-2-4-11-21)26(35)22-12-5-6-13-23(22)33(24)27/h2-6,10-13,20H,7-9,14-19H2,1H3,(H,28,34)
• InChIKey: QTWPJCLMVBRJFW-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (CID 20880782) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.

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

The canonical SMILES for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.

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

The InChIKey is QTWPJCLMVBRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-20-9-7-8-17-31(20)18-16-28-25(34)15-14-24-29-30-27-32(19-21-10-3-2-4-11-21)26(35)22-12-5-6-13-23(22)33(24)27/h2-6,10-13,20H,7-9,14-19H2,1H3,(H,28,34).

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

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide has a molecular weight of 472.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 20880782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).