5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline

C30H31N5O2 — CID 46063439

About 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline

5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46063439) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 46063439
• Molecular Formula: C30H31N5O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.25
• IUPAC Name: 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: COc1cc(OC)cc(-c2nnc3c4cc(C)ccc4nc(N4CCC(Cc5ccccc5)CC4)n23)c1
• InChI: InChI=1S/C30H31N5O2/c1-20-9-10-27-26(15-20)29-33-32-28(23-17-24(36-2)19-25(18-23)37-3)35(29)30(31-27)34-13-11-22(12-14-34)16-21-7-5-4-6-8-21/h4-10,15,17-19,22H,11-14,16H2,1-3H3
• InChIKey: ZCQAUIGYHXKLDM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 64.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline (CID 46063439) is 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline is COc1cc(OC)cc(-c2nnc3c4cc(C)ccc4nc(N4CCC(Cc5ccccc5)CC4)n23)c1.

What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is ZCQAUIGYHXKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20-9-10-27-26(15-20)29-33-32-28(23-17-24(36-2)19-25(18-23)37-3)35(29)30(31-27)34-13-11-22(12-14-34)16-21-7-5-4-6-8-21/h4-10,15,17-19,22H,11-14,16H2,1-3H3.

What are the key properties of 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline?

5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 493.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46063439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).