3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C15H13N3O3 — CID 76909072

IUPAC3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C15H13N3O3/c19-14(20)5-4-11-7-12(9-16-8-11)15(21)18-10-13-3-1-2-6-17-13/h1-9H,10H2,(H,18,21)(H,19,20)
InChIKeyYBQSLTROOKKJRT-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.50
Rot. Bonds5

About 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76909072) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76909072
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C15H13N3O3/c19-14(20)5-4-11-7-12(9-16-8-11)15(21)18-10-13-3-1-2-6-17-13/h1-9H,10H2,(H,18,21)(H,19,20)
InChIKeyYBQSLTROOKKJRT-UHFFFAOYSA-N
XLogP1.50
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-anilino-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234957
(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 82873647
5-(N-methylanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234961
3-N-[(2-methylphenyl)methyl]-5-N-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105096
3-N-pentyl-5-N-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105911
3-N-(3-methylbutyl)-5-N-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105910
5-(4-phenoxyphenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 46032971
5-N-(2-fluorophenyl)-3-N-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105942
5-(2-methoxyethylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109227845
5-(2,3-difluorophenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 42845828
5-(4-methylpiperazine-1-carbonyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109104414
5-(4-methoxyanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234998

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76909072) is 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cncc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YBQSLTROOKKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14(20)5-4-11-7-12(9-16-8-11)15(21)18-10-13-3-1-2-6-17-13/h1-9H,10H2,(H,18,21)(H,19,20).
What are the key properties of 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76909072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).