5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile

C16H18N4O — CID 142398036

IUPAC5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(c3cnccn3)CCC21
InChIInChI=1S/C16H18N4O/c1-16(2)13-3-6-20(14-9-18-4-5-19-14)10-12(13)7-11(8-17)15(16)21/h4-5,7,9,12-13H,3,6,10H2,1-2H3
InChIKeyGEICCXUZDLFWFH-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.98
Rot. Bonds1

About 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile

5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 142398036) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID142398036
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CN(c3cnccn3)CCC21
InChIInChI=1S/C16H18N4O/c1-16(2)13-3-6-20(14-9-18-4-5-19-14)10-12(13)7-11(8-17)15(16)21/h4-5,7,9,12-13H,3,6,10H2,1-2H3
InChIKeyGEICCXUZDLFWFH-UHFFFAOYSA-N
XLogP1.98
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-dimethyl-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-[1,2]oxazolo[5,4-g]isoquinoline
CID 142397842
4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660480
(3R)-1-pyrazin-2-ylpyrrolidin-3-amine
CID 56965619
(1-pyrazin-2-ylpyrrolidin-3-yl)methanol
CID 62372065
(3S)-N-methyl-1-pyrazin-2-ylpiperidin-3-amine
CID 94476433
N-(1-pyrazin-2-ylpiperidin-3-yl)methanesulfonamide
CID 163354597
2-(4-bromopiperidin-1-yl)pyrazine
CID 80674882
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 125222291
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
(3S)-1-pyrazin-2-ylpiperidin-3-amine
CID 86277059
2-(3-ethylpiperidin-1-yl)pyrazine
CID 146424567

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 142398036) is 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CN(c3cnccn3)CCC21.
What is the InChIKey of 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is GEICCXUZDLFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-16(2)13-3-6-20(14-9-18-4-5-19-14)10-12(13)7-11(8-17)15(16)21/h4-5,7,9,12-13H,3,6,10H2,1-2H3.
What are the key properties of 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile?
5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).