[(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

C30H40F3N3O3 — CID 58589124

About [(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

[(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 (PubChem CID 58589124) has the molecular formula C30H40F3N3O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 58589124
• Molecular Formula: C30H40F3N3O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.30
• IUPAC Name: [(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
• SMILES: COCCCNCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C
• InChI: InChI=1S/C30H40F3N3O3/c1-21-22(2)28(39-19-15-34-14-5-18-38-3)13-12-26(21)27-7-4-6-25-20-35(16-17-36(25)27)29(37)23-8-10-24(11-9-23)30(31,32)33/h8-13,25,27,34H,4-7,14-20H2,1-3H3/t25-,27?/m0/s1
• InChIKey: ZJNTYEBDCMPSSS-PVCWFJFTSA-N
• XLogP: 5.38
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COCCCNCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.

What is the InChIKey of [(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?

The InChIKey is ZJNTYEBDCMPSSS-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H40F3N3O3/c1-21-22(2)28(39-19-15-34-14-5-18-38-3)13-12-26(21)27-7-4-6-25-20-35(16-17-36(25)27)29(37)23-8-10-24(11-9-23)30(31,32)33/h8-13,25,27,34H,4-7,14-20H2,1-3H3/t25-,27?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 547.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 58589124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).