N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide

C22H22N4O — CID 145392347

IUPACN-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)Cc3ccncc3)cc2c1
InChIInChI=1S/C22H22N4O/c1-4-17(15-26(2)3)18-5-6-19-14-24-21(13-20(19)12-18)25-22(27)11-16-7-9-23-10-8-16/h4-10,12-15H,1,11H2,2-3H3,(H,24,25,27)/b17-15+
InChIKeyFVXVJOFBDYNLDV-BMRADRMJSA-N
MW358.45 g/mol
LogP3.90
Rot. Bonds6

About N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide

N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide (PubChem CID 145392347) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
PubChem CID145392347
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC NameN-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)Cc3ccncc3)cc2c1
InChIInChI=1S/C22H22N4O/c1-4-17(15-26(2)3)18-5-6-19-14-24-21(13-20(19)12-18)25-22(27)11-16-7-9-23-10-8-16/h4-10,12-15H,1,11H2,2-3H3,(H,24,25,27)/b17-15+
InChIKeyFVXVJOFBDYNLDV-BMRADRMJSA-N
XLogP3.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 145392051
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354
N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 176547328
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]-2-pyridin-4-ylacetamide
CID 138590612
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 166702399
N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138606091
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
CID 134399511
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
CID 166702483
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
CID 166702107
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide (CID 145392347) is N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide is C=C/C(=C\N(C)C)c1ccc2cnc(NC(=O)Cc3ccncc3)cc2c1.
What is the InChIKey of N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide?
The InChIKey is FVXVJOFBDYNLDV-BMRADRMJSA-N. The full InChI is InChI=1S/C22H22N4O/c1-4-17(15-26(2)3)18-5-6-19-14-24-21(13-20(19)12-18)25-22(27)11-16-7-9-23-10-8-16/h4-10,12-15H,1,11H2,2-3H3,(H,24,25,27)/b17-15+.
What are the key properties of N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide?
N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide has a molecular weight of 358.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 145392347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).