2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile

C23H18N4O2 — CID 141192111

IUPAC2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nccc(Nc3cccc4cnccc34)c2C#N)cc1OC
InChIInChI=1S/C23H18N4O2/c1-28-21-7-6-15(12-22(21)29-2)23-18(13-24)20(9-11-26-23)27-19-5-3-4-16-14-25-10-8-17(16)19/h3-12,14H,1-2H3,(H,26,27)
InChIKeyGGVVKMCYHNPFGG-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.93
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile

2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile (PubChem CID 141192111) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
PubChem CID141192111
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nccc(Nc3cccc4cnccc34)c2C#N)cc1OC
InChIInChI=1S/C23H18N4O2/c1-28-21-7-6-15(12-22(21)29-2)23-18(13-24)20(9-11-26-23)27-19-5-3-4-16-14-25-10-8-17(16)19/h3-12,14H,1-2H3,(H,26,27)
InChIKeyGGVVKMCYHNPFGG-UHFFFAOYSA-N
XLogP4.93
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
CID 69094388
2-(isoquinolin-5-ylamino)pyridine-4-carbonitrile
CID 43808553
N-[2-cyano-3-(3,4-dimethoxyphenyl)phenyl]pyridine-3-carboxamide
CID 155019311
5-isoquinolin-5-yl-2-methoxyaniline
CID 62812119
4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
CID 114901487
3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556
5-(isoquinolin-5-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752319
3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]isoquinolin-5-amine
CID 142430528
N-(2-methoxyphenyl)isoquinolin-8-amine
CID 82582626
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 141308215
N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
CID 43229368

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile (CID 141192111) is 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile is COc1ccc(-c2nccc(Nc3cccc4cnccc34)c2C#N)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The InChIKey is GGVVKMCYHNPFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-28-21-7-6-15(12-22(21)29-2)23-18(13-24)20(9-11-26-23)27-19-5-3-4-16-14-25-10-8-17(16)19/h3-12,14H,1-2H3,(H,26,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile has a molecular weight of 382.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 141192111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).