1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone

C25H31N3O3 — CID 58928398

IUPAC1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone
SMILESCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(C)=O)nc4)CCN32)c(C)c1C
InChIInChI=1S/C25H31N3O3/c1-16-17(2)24(31-4)11-9-21(16)23-7-5-6-20-15-27(12-13-28(20)23)25(30)19-8-10-22(18(3)29)26-14-19/h8-11,14,20,23H,5-7,12-13,15H2,1-4H3/t20-,23+/m0/s1
InChIKeyOSYREVOBVJRJRO-NZQKXSOJSA-N
MW421.54 g/mol
LogP3.96
Rot. Bonds4

About 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone

1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone (PubChem CID 58928398) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone
PubChem CID58928398
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone
SMILESCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(C)=O)nc4)CCN32)c(C)c1C
InChIInChI=1S/C25H31N3O3/c1-16-17(2)24(31-4)11-9-21(16)23-7-5-6-20-15-27(12-13-28(20)23)25(30)19-8-10-22(18(3)29)26-14-19/h8-11,14,20,23H,5-7,12-13,15H2,1-4H3/t20-,23+/m0/s1
InChIKeyOSYREVOBVJRJRO-NZQKXSOJSA-N
XLogP3.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone with MolForge

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Related Compounds

[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-methoxy-3-pyridinyl)methanone
CID 58928385
[(6R)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 69448807
[(8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 58664234
(6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 143169335
[(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 162603702
[(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone
CID 58589127
2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide
CID 58589185
[(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58589054
2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide
CID 76824812
[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(6R,9aS)-6-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 157358798
[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-[4-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 158264716
[(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 143169518

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone (CID 58928398) is 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone is COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(C)=O)nc4)CCN32)c(C)c1C.
What is the InChIKey of 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone?
The InChIKey is OSYREVOBVJRJRO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-17(2)24(31-4)11-9-21(16)23-7-5-6-20-15-27(12-13-28(20)23)25(30)19-8-10-22(18(3)29)26-14-19/h8-11,14,20,23H,5-7,12-13,15H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone?
1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone has a molecular weight of 421.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58928398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).