N-hex-5-yn-3-ylquinoline-4-carboxamide

C16H16N2O — CID 113241212

IUPACN-hex-5-yn-3-ylquinoline-4-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C16H16N2O/c1-3-7-12(4-2)18-16(19)14-10-11-17-15-9-6-5-8-13(14)15/h1,5-6,8-12H,4,7H2,2H3,(H,18,19)
InChIKeyRUDBHODNXCZQLC-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.77
Rot. Bonds4

About N-hex-5-yn-3-ylquinoline-4-carboxamide

N-hex-5-yn-3-ylquinoline-4-carboxamide (PubChem CID 113241212) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is N-hex-5-yn-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-hex-5-yn-3-ylquinoline-4-carboxamide
PubChem CID113241212
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC NameN-hex-5-yn-3-ylquinoline-4-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C16H16N2O/c1-3-7-12(4-2)18-16(19)14-10-11-17-15-9-6-5-8-13(14)15/h1,5-6,8-12H,4,7H2,2H3,(H,18,19)
InChIKeyRUDBHODNXCZQLC-UHFFFAOYSA-N
XLogP2.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-pentan-3-ylquinoline-4-carboxamide
CID 78813506
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
CID 114199843
N-(1-aminobutan-2-yl)quinoline-5-carboxamide
CID 63755174
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
3-(quinoline-4-carbonylamino)butanoic acid
CID 81455717
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 103725802
1-quinolin-4-ylbut-3-yn-1-one
CID 105076388
N-(2-bromobutyl)quinoline-4-carboxamide
CID 113492901
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
N-[1-(4-ethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 134010257
N-hex-5-yn-3-ylpyridazine-4-carboxamide
CID 115769387

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-ylquinoline-4-carboxamide?
The IUPAC name of N-hex-5-yn-3-ylquinoline-4-carboxamide (CID 113241212) is N-hex-5-yn-3-ylquinoline-4-carboxamide.
What is the SMILES notation for N-hex-5-yn-3-ylquinoline-4-carboxamide?
The canonical SMILES for N-hex-5-yn-3-ylquinoline-4-carboxamide is C#CCC(CC)NC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-hex-5-yn-3-ylquinoline-4-carboxamide?
The InChIKey is RUDBHODNXCZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-3-7-12(4-2)18-16(19)14-10-11-17-15-9-6-5-8-13(14)15/h1,5-6,8-12H,4,7H2,2H3,(H,18,19).
What are the key properties of N-hex-5-yn-3-ylquinoline-4-carboxamide?
N-hex-5-yn-3-ylquinoline-4-carboxamide has a molecular weight of 252.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 113241212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).