N-isoquinolin-6-yl-3-phenylprop-2-ynamide

C18H12N2O — CID 135200057

IUPACN-isoquinolin-6-yl-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1ccc2cnccc2c1
InChIInChI=1S/C18H12N2O/c21-18(9-6-14-4-2-1-3-5-14)20-17-8-7-16-13-19-11-10-15(16)12-17/h1-5,7-8,10-13H,(H,20,21)
InChIKeyXVGIDMHTYORJET-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.22
Rot. Bonds1

About N-isoquinolin-6-yl-3-phenylprop-2-ynamide

N-isoquinolin-6-yl-3-phenylprop-2-ynamide (PubChem CID 135200057) has the molecular formula C18H12N2O and a molecular weight of 272.31 g/mol. Its IUPAC name is N-isoquinolin-6-yl-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-isoquinolin-6-yl-3-phenylprop-2-ynamide
PubChem CID135200057
Molecular FormulaC18H12N2O
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC NameN-isoquinolin-6-yl-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1ccc2cnccc2c1
InChIInChI=1S/C18H12N2O/c21-18(9-6-14-4-2-1-3-5-14)20-17-8-7-16-13-19-11-10-15(16)12-17/h1-5,7-8,10-13H,(H,20,21)
InChIKeyXVGIDMHTYORJET-UHFFFAOYSA-N
XLogP3.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.22
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-(3-methyl-4-pyridin-3-yloxyphenyl)-3-phenylprop-2-ynamide
CID 166220719
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
N-(4-chloro-3-pyridinyl)-3-phenylprop-2-ynamide
CID 113253382
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
CID 114257133
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide
CID 122553534
N-isoquinolin-6-ylbutanamide
CID 118007953
N-(3,5-dichloro-4-hydroxyphenyl)-3-phenylprop-2-ynamide
CID 82885550
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-6-yl-3-phenylprop-2-ynamide?
The IUPAC name of N-isoquinolin-6-yl-3-phenylprop-2-ynamide (CID 135200057) is N-isoquinolin-6-yl-3-phenylprop-2-ynamide.
What is the SMILES notation for N-isoquinolin-6-yl-3-phenylprop-2-ynamide?
The canonical SMILES for N-isoquinolin-6-yl-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)Nc1ccc2cnccc2c1.
What is the InChIKey of N-isoquinolin-6-yl-3-phenylprop-2-ynamide?
The InChIKey is XVGIDMHTYORJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O/c21-18(9-6-14-4-2-1-3-5-14)20-17-8-7-16-13-19-11-10-15(16)12-17/h1-5,7-8,10-13H,(H,20,21).
What are the key properties of N-isoquinolin-6-yl-3-phenylprop-2-ynamide?
N-isoquinolin-6-yl-3-phenylprop-2-ynamide has a molecular weight of 272.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-6-yl-3-phenylprop-2-ynamide is sourced from PubChem (CID 135200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).