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

C26H33F3N4O2 — CID 58588881

IUPAC[(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCNCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C26H33F3N4O2/c1-17-18(2)23(35-14-11-30-3)9-8-21(17)22-6-4-5-20-16-32(12-13-33(20)22)25(34)19-7-10-24(31-15-19)26(27,28)29/h7-10,15,20,22,30H,4-6,11-14,16H2,1-3H3/t20-,22+/m0/s1
InChIKeyBZDVJAFPNRAXAQ-RBBKRZOGSA-N
MW490.57 g/mol
LogP4.37
Rot. Bonds6

About [(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588881) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588881
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name[(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCNCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C26H33F3N4O2/c1-17-18(2)23(35-14-11-30-3)9-8-21(17)22-6-4-5-20-16-32(12-13-33(20)22)25(34)19-7-10-24(31-15-19)26(27,28)29/h7-10,15,20,22,30H,4-6,11-14,16H2,1-3H3/t20-,22+/m0/s1
InChIKeyBZDVJAFPNRAXAQ-RBBKRZOGSA-N
XLogP4.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588881) is [(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CNCCOc1ccc([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-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is BZDVJAFPNRAXAQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-17-18(2)23(35-14-11-30-3)9-8-21(17)22-6-4-5-20-16-32(12-13-33(20)22)25(34)19-7-10-24(31-15-19)26(27,28)29/h7-10,15,20,22,30H,4-6,11-14,16H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of [(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]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-[2-(methylamino)ethoxy]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 490.57 g/mol, XLogP of 4.37, 6 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-[2-(methylamino)ethoxy]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 58588881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).