[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C30H41F3N4O4 — CID 58589318

IUPAC[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCN(C)C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C30H41F3N4O4/c1-20-21(2)27(41-19-24(38)18-35(3)14-15-40-4)10-9-25(20)26-7-5-6-23-17-36(12-13-37(23)26)29(39)22-8-11-28(34-16-22)30(31,32)33/h8-11,16,23-24,26,38H,5-7,12-15,17-19H2,1-4H3/t23-,24+,26+/m0/s1
InChIKeyLQQGVVKOGPRMJR-BFLUCZKCSA-N
MW578.68 g/mol
LogP4.09
Rot. Bonds10

About [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-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-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58589318) has the molecular formula C30H41F3N4O4 and a molecular weight of 578.68 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58589318
Molecular FormulaC30H41F3N4O4
Molecular Weight578.68 g/mol
Exact Mass578.31
IUPAC Name[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCN(C)C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C30H41F3N4O4/c1-20-21(2)27(41-19-24(38)18-35(3)14-15-40-4)10-9-25(20)26-7-5-6-23-17-36(12-13-37(23)26)29(39)22-8-11-28(34-16-22)30(31,32)33/h8-11,16,23-24,26,38H,5-7,12-15,17-19H2,1-4H3/t23-,24+,26+/m0/s1
InChIKeyLQQGVVKOGPRMJR-BFLUCZKCSA-N
XLogP4.09
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

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CID 66813470
N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
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CID 70684544
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CID 70686683
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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58589318) is [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is COCCN(C)C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.
What is the InChIKey of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is LQQGVVKOGPRMJR-BFLUCZKCSA-N. The full InChI is InChI=1S/C30H41F3N4O4/c1-20-21(2)27(41-19-24(38)18-35(3)14-15-40-4)10-9-25(20)26-7-5-6-23-17-36(12-13-37(23)26)29(39)22-8-11-28(34-16-22)30(31,32)33/h8-11,16,23-24,26,38H,5-7,12-15,17-19H2,1-4H3/t23-,24+,26+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-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-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 578.68 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58589318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).