2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C30H28N4O4 — CID 135734383

About 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135734383) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135734383
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc(OC)cc(-c2nc3n(n2)C(c2ccc(OCc4ccccc4)cc2)C2=C(CCCC2=O)N3)c1
• InChI: InChI=1S/C30H28N4O4/c1-36-23-15-21(16-24(17-23)37-2)29-32-30-31-25-9-6-10-26(35)27(25)28(34(30)33-29)20-11-13-22(14-12-20)38-18-19-7-4-3-5-8-19/h3-5,7-8,11-17,28H,6,9-10,18H2,1-2H3,(H,31,32,33)
• InChIKey: SINMHLBAINGVAE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135734383) is 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)cc(-c2nc3n(n2)C(c2ccc(OCc4ccccc4)cc2)C2=C(CCCC2=O)N3)c1.

What is the InChIKey of 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is SINMHLBAINGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-36-23-15-21(16-24(17-23)37-2)29-32-30-31-25-9-6-10-26(35)27(25)28(34(30)33-29)20-11-13-22(14-12-20)38-18-19-7-4-3-5-8-19/h3-5,7-8,11-17,28H,6,9-10,18H2,1-2H3,(H,31,32,33).

What are the key properties of 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 508.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135734383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).