2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H22N2 — CID 115647776

IUPAC2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC#CCN1CC2CCCCN2CC1C
InChIInChI=1S/C13H22N2/c1-3-4-8-14-11-13-7-5-6-9-15(13)10-12(14)2/h12-13H,5-11H2,1-2H3
InChIKeyZEHCVNWQURHHJP-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.57
Rot. Bonds1

About 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 115647776) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID115647776
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC#CCN1CC2CCCCN2CC1C
InChIInChI=1S/C13H22N2/c1-3-4-8-14-11-13-7-5-6-9-15(13)10-12(14)2/h12-13H,5-11H2,1-2H3
InChIKeyZEHCVNWQURHHJP-UHFFFAOYSA-N
XLogP1.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

(2R)-1-but-2-ynyl-2-methylpiperidine
CID 142317650
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
3-methyl-2-[[(2S)-pyrrolidin-2-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 102819614
3-methyl-2-[(2-methylcyclopentyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107420844
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]cyclohexyl]methanamine
CID 79935142
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235
2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]cyclopentan-1-ol
CID 79924521
2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]cycloheptan-1-ol
CID 79924878
2-methyl-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]propan-2-amine
CID 79935975
2,3-dimethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 89116377
1-amino-2-methyl-3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-2-ol
CID 79924930
2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926023

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 115647776) is 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC#CCN1CC2CCCCN2CC1C.
What is the InChIKey of 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is ZEHCVNWQURHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-4-8-14-11-13-7-5-6-9-15(13)10-12(14)2/h12-13H,5-11H2,1-2H3.
What are the key properties of 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 206.33 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 115647776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).