[(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

C24H31N3O3 — CID 58928385

IUPAC[(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
SMILESCOc1ccc(C(=O)N2CCN3[C@@H](CCC[C@@H]3c3ccc(OC)c(C)c3C)C2)cn1
InChIInChI=1S/C24H31N3O3/c1-16-17(2)22(29-3)10-9-20(16)21-7-5-6-19-15-26(12-13-27(19)21)24(28)18-8-11-23(30-4)25-14-18/h8-11,14,19,21H,5-7,12-13,15H2,1-4H3/t19-,21+/m0/s1
InChIKeyOJKAXOAKPBGBDM-PZJWPPBQSA-N
MW409.53 g/mol
LogP3.77
Rot. Bonds4

About [(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

[(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 (PubChem CID 58928385) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58928385
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[(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
SMILESCOc1ccc(C(=O)N2CCN3[C@@H](CCC[C@@H]3c3ccc(OC)c(C)c3C)C2)cn1
InChIInChI=1S/C24H31N3O3/c1-16-17(2)22(29-3)10-9-20(16)21-7-5-6-19-15-26(12-13-27(19)21)24(28)18-8-11-23(30-4)25-14-18/h8-11,14,19,21H,5-7,12-13,15H2,1-4H3/t19-,21+/m0/s1
InChIKeyOJKAXOAKPBGBDM-PZJWPPBQSA-N
XLogP3.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

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
[(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
[(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
(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
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
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
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)N2CCN3[C@@H](CCC[C@@H]3c3ccc(OC)c(C)c3C)C2)cn1.
What is the InChIKey of [(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?
The InChIKey is OJKAXOAKPBGBDM-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-17(2)22(29-3)10-9-20(16)21-7-5-6-19-15-26(12-13-27(19)21)24(28)18-8-11-23(30-4)25-14-18/h8-11,14,19,21H,5-7,12-13,15H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 409.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58928385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).