3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone

C22H22N4O — CID 109284060

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
SMILESCc1cc(C)cc(Nc2cnc(C(=O)N3CCc4ccccc4C3)cn2)c1
InChIInChI=1S/C22H22N4O/c1-15-9-16(2)11-19(10-15)25-21-13-23-20(12-24-21)22(27)26-8-7-17-5-3-4-6-18(17)14-26/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,25)
InChIKeyXZPOUWYXFUGOJC-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.04
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone (PubChem CID 109284060) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
PubChem CID109284060
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
SMILESCc1cc(C)cc(Nc2cnc(C(=O)N3CCc4ccccc4C3)cn2)c1
InChIInChI=1S/C22H22N4O/c1-15-9-16(2)11-19(10-15)25-21-13-23-20(12-24-21)22(27)26-8-7-17-5-3-4-6-18(17)14-26/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,25)
InChIKeyXZPOUWYXFUGOJC-UHFFFAOYSA-N
XLogP4.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone with MolForge

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Related Compounds

(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
3,4-dihydro-1H-isoquinolin-2-yl-[6-(3,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158434
2,3-dihydroindol-1-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109290400
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278795
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-fluorophenyl)methylamino]pyrazin-2-yl]methanone
CID 109281425
3,4-dihydro-1H-isoquinolin-2-yl-[5-(2-morpholin-4-ylethylamino)pyrazin-2-yl]methanone
CID 109277620
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109213841
3,4-dihydro-1H-isoquinolin-2-yl-[5-(ethylamino)-2-pyridinyl]methanone
CID 104639927
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
1,3-dihydroisoindol-2-yl-[5-(propylamino)pyrazin-2-yl]methanone
CID 107375381
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone (CID 109284060) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone is Cc1cc(C)cc(Nc2cnc(C(=O)N3CCc4ccccc4C3)cn2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone?
The InChIKey is XZPOUWYXFUGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15-9-16(2)11-19(10-15)25-21-13-23-20(12-24-21)22(27)26-8-7-17-5-3-4-6-18(17)14-26/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone is sourced from PubChem (CID 109284060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).