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

C29H37N9O — CID 155534180

IUPAC2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1
InChIInChI=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)
InChIKeyCAGNIRFOEPUSHK-UHFFFAOYSA-N
MW527.68 g/mol
LogP4.29
Rot. Bonds13

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 Name2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID155534180
Molecular FormulaC29H37N9O
Molecular Weight527.68 g/mol
Exact Mass527.31
IUPAC Name2-[4-(piperidin-1-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1
InChIInChI=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)
InChIKeyCAGNIRFOEPUSHK-UHFFFAOYSA-N
XLogP4.29
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).