2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

C16H12ClN3O — CID 2307917

IUPAC2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H12ClN3O/c17-15-13(9-12-3-1-2-4-14(12)20-15)16(21)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,21)
InChIKeySUFMGXRFGOESBK-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.21
Rot. Bonds3

About 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide (PubChem CID 2307917) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
PubChem CID2307917
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cc2ccccc2nc1Cl
InChIInChI=1S/C16H12ClN3O/c17-15-13(9-12-3-1-2-4-14(12)20-15)16(21)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,21)
InChIKeySUFMGXRFGOESBK-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide (CID 2307917) is 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide is O=C(NCc1ccncc1)c1cc2ccccc2nc1Cl.
What is the InChIKey of 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
The InChIKey is SUFMGXRFGOESBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-15-13(9-12-3-1-2-4-14(12)20-15)16(21)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,21).
What are the key properties of 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide?
2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide has a molecular weight of 297.75 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 2307917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).