[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C27H35F3N4O2 — CID 58589336

IUPAC[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCNCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C27H35F3N4O2/c1-18-19(2)24(36-15-5-12-31-3)10-9-22(18)23-7-4-6-21-17-33(13-14-34(21)23)26(35)20-8-11-25(32-16-20)27(28,29)30/h8-11,16,21,23,31H,4-7,12-15,17H2,1-3H3/t21-,23+/m0/s1
InChIKeyKZEKOXBHBYZUEE-JTHBVZDNSA-N
MW504.60 g/mol
LogP4.76
Rot. Bonds7

About [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58589336) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58589336
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCNCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C27H35F3N4O2/c1-18-19(2)24(36-15-5-12-31-3)10-9-22(18)23-7-4-6-21-17-33(13-14-34(21)23)26(35)20-8-11-25(32-16-20)27(28,29)30/h8-11,16,21,23,31H,4-7,12-15,17H2,1-3H3/t21-,23+/m0/s1
InChIKeyKZEKOXBHBYZUEE-JTHBVZDNSA-N
XLogP4.76
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58589336) is [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CNCCCOc1ccc([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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is KZEKOXBHBYZUEE-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-18-19(2)24(36-15-5-12-31-3)10-9-22(18)23-7-4-6-21-17-33(13-14-34(21)23)26(35)20-8-11-25(32-16-20)27(28,29)30/h8-11,16,21,23,31H,4-7,12-15,17H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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 504.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-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 58589336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).