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

C29H38N10O — CID 155547807

IUPAC2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCN1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1
InChIInChI=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)
InChIKeyNOPNOYZVWMIJNN-UHFFFAOYSA-N
MW542.69 g/mol
LogP3.05
Rot. Bonds13

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 Name2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID155547807
Molecular FormulaC29H38N10O
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCN1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1
InChIInChI=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)
InChIKeyNOPNOYZVWMIJNN-UHFFFAOYSA-N
XLogP3.05
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).