3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide

C28H34N6O2 — CID 20880788

About 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide (PubChem CID 20880788) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide
• PubChem CID: 20880788
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide
• SMILES: CC1CCCC(C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C28H34N6O2/c1-20-9-8-10-21(2)32(20)18-17-29-26(35)16-15-25-30-31-28-33(19-22-11-4-3-5-12-22)27(36)23-13-6-7-14-24(23)34(25)28/h3-7,11-14,20-21H,8-10,15-19H2,1-2H3,(H,29,35)
• InChIKey: AKJYPSYIENCAAT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.40
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-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide (CID 20880788) is 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide is CC1CCCC(C)N1CCNC(=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-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide?

The InChIKey is AKJYPSYIENCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-20-9-8-10-21(2)32(20)18-17-29-26(35)16-15-25-30-31-28-33(19-22-11-4-3-5-12-22)27(36)23-13-6-7-14-24(23)34(25)28/h3-7,11-14,20-21H,8-10,15-19H2,1-2H3,(H,29,35).

What are the key properties of 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide?

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.40, 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-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 20880788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).