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

C18H23N5O — CID 56821313

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN3CCCCC3C2)c(-c2cccnc2)n1
InChIInChI=1S/C18H23N5O/c1-21-13-16(17(20-21)14-5-4-7-19-11-14)18(24)23-10-9-22-8-3-2-6-15(22)12-23/h4-5,7,11,13,15H,2-3,6,8-10,12H2,1H3
InChIKeyRPKXQWWSTJUNGV-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.79
Rot. Bonds2

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

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone (PubChem CID 56821313) 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-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone
PubChem CID56821313
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-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN3CCCCC3C2)c(-c2cccnc2)n1
InChIInChI=1S/C18H23N5O/c1-21-13-16(17(20-21)14-5-4-7-19-11-14)18(24)23-10-9-22-8-3-2-6-15(22)12-23/h4-5,7,11,13,15H,2-3,6,8-10,12H2,1H3
InChIKeyRPKXQWWSTJUNGV-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95589917
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 56821345
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
CID 119394788
[4-(methylamino)-3-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 81241615
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 95590134
[(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-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone (CID 56821313) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCN3CCCCC3C2)c(-c2cccnc2)n1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The InChIKey is RPKXQWWSTJUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-13-16(17(20-21)14-5-4-7-19-11-14)18(24)23-10-9-22-8-3-2-6-15(22)12-23/h4-5,7,11,13,15H,2-3,6,8-10,12H2,1H3.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.79, 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-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 56821313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).