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

C31H42N10O — CID 155518745

IUPAC2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCC(C)N1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1
InChIInChI=1S/C31H42N10O/c1-25(2)39-19-17-38(18-20-39)22-27-23-41(37-34-27)30-13-7-6-12-28(30)31(42)33-15-8-4-3-5-9-16-40-24-29(35-36-40)26-11-10-14-32-21-26/h6-7,10-14,21,23-25H,3-5,8-9,15-20,22H2,1-2H3,(H,33,42)
InChIKeyMONXGYOZOQWUGM-UHFFFAOYSA-N
MW570.75 g/mol
LogP3.83
Rot. Bonds14

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

2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 155518745) has the molecular formula C31H42N10O and a molecular weight of 570.75 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

Compound Name2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID155518745
Molecular FormulaC31H42N10O
Molecular Weight570.75 g/mol
Exact Mass570.35
IUPAC Name2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESCC(C)N1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1
InChIInChI=1S/C31H42N10O/c1-25(2)39-19-17-38(18-20-39)22-27-23-41(37-34-27)30-13-7-6-12-28(30)31(42)33-15-8-4-3-5-9-16-40-24-29(35-36-40)26-11-10-14-32-21-26/h6-7,10-14,21,23-25H,3-5,8-9,15-20,22H2,1-2H3,(H,33,42)
InChIKeyMONXGYOZOQWUGM-UHFFFAOYSA-N
XLogP3.83
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.75
LogP ≤ 53.83
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-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The IUPAC name of 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 155518745) is 2-[4-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The canonical SMILES for 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is CC(C)N1CCN(Cc2cn(-c3ccccc3C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)nn2)CC1.
What is the InChIKey of 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The InChIKey is MONXGYOZOQWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N10O/c1-25(2)39-19-17-38(18-20-39)22-27-23-41(37-34-27)30-13-7-6-12-28(30)31(42)33-15-8-4-3-5-9-16-40-24-29(35-36-40)26-11-10-14-32-21-26/h6-7,10-14,21,23-25H,3-5,8-9,15-20,22H2,1-2H3,(H,33,42).
What are the key properties of 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 570.75 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 155518745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).