cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

C26H28N6O — CID 92993909

About cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (PubChem CID 92993909) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• PubChem CID: 92993909
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C5CCC5)[C@@H](C)C4)n23)c1
• InChI: InChI=1S/C26H28N6O/c1-17-7-5-10-20(15-17)23-28-29-24-21-11-3-4-12-22(21)27-26(32(23)24)30-13-14-31(18(2)16-30)25(33)19-8-6-9-19/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3/t18-/m0/s1
• InChIKey: DJZUBSQOOJQRAO-SFHVURJKSA-N
• XLogP: 4.09
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The IUPAC name of cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (CID 92993909) is cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is Cc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)C5CCC5)[C@@H](C)C4)n23)c1.

What is the InChIKey of cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The InChIKey is DJZUBSQOOJQRAO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17-7-5-10-20(15-17)23-28-29-24-21-11-3-4-12-22(21)27-26(32(23)24)30-13-14-31(18(2)16-30)25(33)19-8-6-9-19/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3/t18-/m0/s1.

What are the key properties of cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 92993909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).