[(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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

C29H39F3N4O4 — CID 58589057

IUPAC[(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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
SMILESCc1c(OC[C@@H](O)CN(C)CCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C29H39F3N4O4/c1-19-20(2)26(40-18-23(38)17-34(3)13-14-37)9-8-24(19)25-6-4-5-22-16-35(11-12-36(22)25)28(39)21-7-10-27(33-15-21)29(30,31)32/h7-10,15,22-23,25,37-38H,4-6,11-14,16-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyIPBJHMOXLMXPGV-SONWIMMPSA-N
MW564.65 g/mol
LogP3.43
Rot. Bonds9

About [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 58589057) has the molecular formula C29H39F3N4O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 CID58589057
Molecular FormulaC29H39F3N4O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Name[(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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
SMILESCc1c(OC[C@@H](O)CN(C)CCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C29H39F3N4O4/c1-19-20(2)26(40-18-23(38)17-34(3)13-14-37)9-8-24(19)25-6-4-5-22-16-35(11-12-36(22)25)28(39)21-7-10-27(33-15-21)29(30,31)32/h7-10,15,22-23,25,37-38H,4-6,11-14,16-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyIPBJHMOXLMXPGV-SONWIMMPSA-N
XLogP3.43
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 58589057) is [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 Cc1c(OC[C@@H](O)CN(C)CCO)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.
What is the InChIKey of [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 IPBJHMOXLMXPGV-SONWIMMPSA-N. The full InChI is InChI=1S/C29H39F3N4O4/c1-19-20(2)26(40-18-23(38)17-34(3)13-14-37)9-8-24(19)25-6-4-5-22-16-35(11-12-36(22)25)28(39)21-7-10-27(33-15-21)29(30,31)32/h7-10,15,22-23,25,37-38H,4-6,11-14,16-18H2,1-3H3/t22-,23-,25+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 564.65 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-[(2S)-2-hydroxy-3-[2-hydroxyethyl(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 58589057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).