3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile

C13H17N5O — CID 129447030

IUPAC3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile
SMILESCN1CCO[C@@H]2CCN(c3nccnc3C#N)C[C@@H]21
InChIInChI=1S/C13H17N5O/c1-17-6-7-19-12-2-5-18(9-11(12)17)13-10(8-14)15-3-4-16-13/h3-4,11-12H,2,5-7,9H2,1H3/t11-,12+/m0/s1
InChIKeyMYXFLKHNQBCOLW-NWDGAFQWSA-N
MW259.31 g/mol
LogP0.26
Rot. Bonds1

About 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile

3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile (PubChem CID 129447030) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile
PubChem CID129447030
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile
SMILESCN1CCO[C@@H]2CCN(c3nccnc3C#N)C[C@@H]21
InChIInChI=1S/C13H17N5O/c1-17-6-7-19-12-2-5-18(9-11(12)17)13-10(8-14)15-3-4-16-13/h3-4,11-12H,2,5-7,9H2,1H3/t11-,12+/m0/s1
InChIKeyMYXFLKHNQBCOLW-NWDGAFQWSA-N
XLogP0.26
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

3-[2-(methoxymethyl)morpholin-4-yl]pyrazine-2-carbonitrile
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methyl 2-[4-(3-cyanopyrazin-2-yl)morpholin-2-yl]acetate
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3-(3-morpholin-4-ylpiperidin-1-yl)pyrazine-2-carbonitrile
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3-(4-propan-2-ylpiperidin-1-yl)pyrazine-2-carbonitrile
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3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 133284179
3-[3-(aminomethyl)-4-methylpiperidin-1-yl]pyrazine-2-carbonitrile
CID 114961799
1-(3-cyanopyrazin-2-yl)-N-methylpiperidine-4-carboxamide
CID 62684699
3-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylpiperazin-1-yl]pyrazine-2-carbonitrile
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3-[3-(4-cyanopyrazol-1-yl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 126947642
N-[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]-N-methylcyclopropanesulfonamide
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3-[3-(5-methoxypyrimidin-2-yl)oxypyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 163345938

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile (CID 129447030) is 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile is CN1CCO[C@@H]2CCN(c3nccnc3C#N)C[C@@H]21.
What is the InChIKey of 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile?
The InChIKey is MYXFLKHNQBCOLW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17N5O/c1-17-6-7-19-12-2-5-18(9-11(12)17)13-10(8-14)15-3-4-16-13/h3-4,11-12H,2,5-7,9H2,1H3/t11-,12+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile?
3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 129447030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).