2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide

C19H18N4O — CID 142183950

IUPAC2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
SMILESC=CCCNc1ncccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H18N4O/c1-2-3-10-20-18-16(9-6-11-21-18)19(24)23-17-12-14-7-4-5-8-15(14)13-22-17/h2,4-9,11-13H,1,3,10H2,(H,20,21)(H,22,23,24)
InChIKeyPHGJKBCKFMMIEI-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.87
Rot. Bonds6

About 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide

2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide (PubChem CID 142183950) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
PubChem CID142183950
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
SMILESC=CCCNc1ncccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H18N4O/c1-2-3-10-20-18-16(9-6-11-21-18)19(24)23-17-12-14-7-4-5-8-15(14)13-22-17/h2,4-9,11-13H,1,3,10H2,(H,20,21)(H,22,23,24)
InChIKeyPHGJKBCKFMMIEI-UHFFFAOYSA-N
XLogP3.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
N-(6-methyl-2-pyridinyl)-2-(propylamino)pyridine-3-carboxamide
CID 62171746
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-prop-2-enyl-2-(prop-2-enylamino)pyridine-3-carboxamide
CID 118705755
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 67160869
(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
CID 142183963
2-(ethylamino)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589901
2-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 62166695
2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide
CID 86595405
N-(6-methoxy-3-pyridinyl)-2-(propylamino)pyridine-3-carboxamide
CID 62167573

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide?
The IUPAC name of 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide (CID 142183950) is 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide is C=CCCNc1ncccc1C(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide?
The InChIKey is PHGJKBCKFMMIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-3-10-20-18-16(9-6-11-21-18)19(24)23-17-12-14-7-4-5-8-15(14)13-22-17/h2,4-9,11-13H,1,3,10H2,(H,20,21)(H,22,23,24).
What are the key properties of 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide?
2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 142183950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).