N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide

C24H27N5O4 — CID 46950538

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide (PubChem CID 46950538) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
• PubChem CID: 46950538
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
• SMILES: COc1ccc(CCNC(=O)Cn2nc3c4ccccc4nc(C(C)C)n3c2=O)cc1OC
• InChI: InChI=1S/C24H27N5O4/c1-15(2)22-26-18-8-6-5-7-17(18)23-27-28(24(31)29(22)23)14-21(30)25-12-11-16-9-10-19(32-3)20(13-16)33-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,30)
• InChIKey: RYUAXFPPNHEGJM-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.54
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]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide (CID 46950538) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide is COc1ccc(CCNC(=O)Cn2nc3c4ccccc4nc(C(C)C)n3c2=O)cc1OC.

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

The InChIKey is RYUAXFPPNHEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15(2)22-26-18-8-6-5-7-17(18)23-27-28(24(31)29(22)23)14-21(30)25-12-11-16-9-10-19(32-3)20(13-16)33-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,30).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 2.54, 8 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]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide is sourced from PubChem (CID 46950538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).