1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C30H32N6O2 — CID 12020193

About 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 12020193) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 12020193
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1nnc2n(CCCN3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C30H32N6O2/c1-23-31-32-30-35(29(37)27-10-5-6-11-28(27)36(23)30)17-7-16-33-18-20-34(21-19-33)22-24-12-14-26(15-13-24)38-25-8-3-2-4-9-25/h2-6,8-15H,7,16-22H2,1H3
• InChIKey: GNGVAGCTRGHKBV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 12020193) is 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1nnc2n(CCCN3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)c(=O)c3ccccc3n12.

What is the InChIKey of 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is GNGVAGCTRGHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-23-31-32-30-35(29(37)27-10-5-6-11-28(27)36(23)30)17-7-16-33-18-20-34(21-19-33)22-24-12-14-26(15-13-24)38-25-8-3-2-4-9-25/h2-6,8-15H,7,16-22H2,1H3.

What are the key properties of 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 508.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 12020193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).