6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C23H22BrN3O — CID 1257032

IUPAC6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H22BrN3O/c24-18-6-7-21-19(14-18)20(15-22(27-21)17-9-11-25-12-10-17)23(28)26-13-8-16-4-2-1-3-5-16/h4,6-7,9-12,14-15H,1-3,5,8,13H2,(H,26,28)
InChIKeyKZBWDKOLRLNKBU-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.68
Rot. Bonds5

About 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 1257032) has the molecular formula C23H22BrN3O and a molecular weight of 436.35 g/mol. Its IUPAC name is 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID1257032
Molecular FormulaC23H22BrN3O
Molecular Weight436.35 g/mol
Exact Mass435.09
IUPAC Name6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H22BrN3O/c24-18-6-7-21-19(14-18)20(15-22(27-21)17-9-11-25-12-10-17)23(28)26-13-8-16-4-2-1-3-5-16/h4,6-7,9-12,14-15H,1-3,5,8,13H2,(H,26,28)
InChIKeyKZBWDKOLRLNKBU-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2-cyclobutyloxyethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 166216690
2-[(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]ethyl-dimethylazanium
CID 7472552
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 995074
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1000937
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
N-(2-adamantyl)-6-bromo-2-pyridin-4-ylquinoline-4-carboxamide
CID 2220478
N-(2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082729
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18286511
6-bromo-2-pyridin-4-yl-N'-(2H-triazole-4-carbonyl)quinoline-4-carbohydrazide
CID 86892310
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-ethoxybenzamide
CID 17352908
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159732
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 103751992

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 1257032) is 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is KZBWDKOLRLNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O/c24-18-6-7-21-19(14-18)20(15-22(27-21)17-9-11-25-12-10-17)23(28)26-13-8-16-4-2-1-3-5-16/h4,6-7,9-12,14-15H,1-3,5,8,13H2,(H,26,28).
What are the key properties of 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 1257032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).