[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H32F3N3O3 — CID 58589014

IUPAC[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILES[C-]#[N+]C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c(C)c1C
InChIInChI=1S/C28H32F3N3O3/c1-18-19(2)26(37-17-23(35)15-32-3)12-11-24(18)25-6-4-5-22-16-33(13-14-34(22)25)27(36)20-7-9-21(10-8-20)28(29,30)31/h7-12,22-23,25,35H,4-6,13-17H2,1-2H3/t22-,23+,25+/m0/s1
InChIKeyMJOBSVMPIDKGKE-JBRSBNLGSA-N
MW515.58 g/mol
LogP5.03
Rot. Bonds6

About [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-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-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58589014) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58589014
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name[(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILES[C-]#[N+]C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c(C)c1C
InChIInChI=1S/C28H32F3N3O3/c1-18-19(2)26(37-17-23(35)15-32-3)12-11-24(18)25-6-4-5-22-16-33(13-14-34(22)25)27(36)20-7-9-21(10-8-20)28(29,30)31/h7-12,22-23,25,35H,4-6,13-17H2,1-2H3/t22-,23+,25+/m0/s1
InChIKeyMJOBSVMPIDKGKE-JBRSBNLGSA-N
XLogP5.03
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide
CID 69384104
[(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]-[4-(trifluoromethyl)phenyl]methanone
CID 58588971
[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 76824755
[6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 76824807
[(9aS)-6-[4-[2-(3-methoxypropylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589124
[(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,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
[(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
[(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
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58589014) is [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is [C-]#[N+]C[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c(C)c1C.
What is the InChIKey of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MJOBSVMPIDKGKE-JBRSBNLGSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-18-19(2)26(37-17-23(35)15-32-3)12-11-24(18)25-6-4-5-22-16-33(13-14-34(22)25)27(36)20-7-9-21(10-8-20)28(29,30)31/h7-12,22-23,25,35H,4-6,13-17H2,1-2H3/t22-,23+,25+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-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-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 515.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-[(2R)-2-hydroxy-3-isocyanopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58589014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).