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

C29H37N9O — CID 155534180

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

2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 155534180) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
• PubChem CID: 155534180
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
• SMILES: O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1
• InChI: InChI=1S/C29H37N9O/c39-29(26-13-5-6-14-28(26)38-22-25(32-35-38)21-36-17-8-4-9-18-36)31-16-7-2-1-3-10-19-37-23-27(33-34-37)24-12-11-15-30-20-24/h5-6,11-15,20,22-23H,1-4,7-10,16-19,21H2,(H,31,39)
• InChIKey: CAGNIRFOEPUSHK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 155534180) is 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

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

The canonical SMILES for 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1.

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

The InChIKey is CAGNIRFOEPUSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c39-29(26-13-5-6-14-28(26)38-22-25(32-35-38)21-36-17-8-4-9-18-36)31-16-7-2-1-3-10-19-37-23-27(33-34-37)24-12-11-15-30-20-24/h5-6,11-15,20,22-23H,1-4,7-10,16-19,21H2,(H,31,39).

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

2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 527.68 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 155534180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).