2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

C28H29N5O3 — CID 86305917

IUPAC2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36)
InChIKeyPUVQXWDISSVRJN-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.09
Rot. Bonds12

About 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (PubChem CID 86305917) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
PubChem CID86305917
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36)
InChIKeyPUVQXWDISSVRJN-UHFFFAOYSA-N
XLogP5.09
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
ER-34617
CID 9907650
4-[(5-{2-[(3-Fluorobenzyl)carbamoyl]pyridin-4-Yl}-2h-Tetrazol-2-Yl)methyl]benzoic Acid
CID 46225419
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
4-((5-(2-(4-fluorobenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225418
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86298751
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-pyridin-3-yl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86305867

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (CID 86305917) is 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The InChIKey is PUVQXWDISSVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36).
What are the key properties of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 86305917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).