2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

C29H38N10O — CID 155547807

About 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 155547807) has the molecular formula C29H38N10O and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
• PubChem CID: 155547807
• Molecular Formula: C29H38N10O
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.32
• IUPAC Name: 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
• SMILES: CN1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1
• InChI: InChI=1S/C29H38N10O/c1-36-16-18-37(19-17-36)21-25-22-39(35-32-25)28-12-6-5-11-26(28)29(40)31-14-7-3-2-4-8-15-38-23-27(33-34-38)24-10-9-13-30-20-24/h5-6,9-13,20,22-23H,2-4,7-8,14-19,21H2,1H3,(H,31,40)
• InChIKey: NOPNOYZVWMIJNN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?

The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 155547807) is 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?

The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is CN1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1.

What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?

The InChIKey is NOPNOYZVWMIJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O/c1-36-16-18-37(19-17-36)21-25-22-39(35-32-25)28-12-6-5-11-26(28)29(40)31-14-7-3-2-4-8-15-38-23-27(33-34-38)24-10-9-13-30-20-24/h5-6,9-13,20,22-23H,2-4,7-8,14-19,21H2,1H3,(H,31,40).

What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?

2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 542.69 g/mol, XLogP of 3.05, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 155547807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).