1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone

C18H23N5O — CID 56821404

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C18H23N5O/c1-14-17(20-23(19-14)15-7-3-2-4-8-15)18(24)22-12-11-21-10-6-5-9-16(21)13-22/h2-4,7-8,16H,5-6,9-13H2,1H3
InChIKeyYIXQVWFNPPBGED-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.89
Rot. Bonds2

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone (PubChem CID 56821404) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
PubChem CID56821404
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C18H23N5O/c1-14-17(20-23(19-14)15-7-3-2-4-8-15)18(24)22-12-11-21-10-6-5-9-16(21)13-22/h2-4,7-8,16H,5-6,9-13H2,1H3
InChIKeyYIXQVWFNPPBGED-UHFFFAOYSA-N
XLogP1.89
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 95590099
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 95582789
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 126768949
(2-fluorophenyl)-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]methanone
CID 30752856
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 27049072
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
(4-amino-1,3-dimethylpyrazol-5-yl)-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 66122826
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 95589953

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone (CID 56821404) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone is Cc1nn(-c2ccccc2)nc1C(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone?
The InChIKey is YIXQVWFNPPBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-17(20-23(19-14)15-7-3-2-4-8-15)18(24)22-12-11-21-10-6-5-9-16(21)13-22/h2-4,7-8,16H,5-6,9-13H2,1H3.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 56821404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).