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

C26H31N5O4 — CID 20881126

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881126) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20881126
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)cc1OC
• InChI: InChI=1S/C26H31N5O4/c1-17(2)16-30-25(33)19-7-5-6-8-20(19)31-23(28-29-26(30)31)11-12-24(32)27-14-13-18-9-10-21(34-3)22(15-18)35-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,32)
• InChIKey: NQJWUSDRJFZRPK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881126) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is COc1ccc(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)cc1OC.

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

The InChIKey is NQJWUSDRJFZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-17(2)16-30-25(33)19-7-5-6-8-20(19)31-23(28-29-26(30)31)11-12-24(32)27-14-13-18-9-10-21(34-3)22(15-18)35-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,32).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 477.57 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).