(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

C27H29F3N2O2 — CID 23631277

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C27H29F3N2O2/c1-16-25-23(22-10-11-32(2)15-19(22)13-24(25)26(33)34-16)9-8-21-7-6-18(14-31-21)17-4-3-5-20(12-17)27(28,29)30/h3-9,12,14,16,19,22-25H,10-11,13,15H2,1-2H3/b9-8+/t16-,19-,22-,23+,24-,25+/m1/s1
InChIKeyMBRMBUVWGVAUBU-AREXFGDPSA-N
MW470.54 g/mol
LogP5.55
Rot. Bonds3

About (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (PubChem CID 23631277) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
PubChem CID23631277
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C27H29F3N2O2/c1-16-25-23(22-10-11-32(2)15-19(22)13-24(25)26(33)34-16)9-8-21-7-6-18(14-31-21)17-4-3-5-20(12-17)27(28,29)30/h3-9,12,14,16,19,22-25H,10-11,13,15H2,1-2H3/b9-8+/t16-,19-,22-,23+,24-,25+/m1/s1
InChIKeyMBRMBUVWGVAUBU-AREXFGDPSA-N
XLogP5.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (CID 23631277) is (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.
What is the SMILES notation for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The canonical SMILES for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The InChIKey is MBRMBUVWGVAUBU-AREXFGDPSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-16-25-23(22-10-11-32(2)15-19(22)13-24(25)26(33)34-16)9-8-21-7-6-18(14-31-21)17-4-3-5-20(12-17)27(28,29)30/h3-9,12,14,16,19,22-25H,10-11,13,15H2,1-2H3/b9-8+/t16-,19-,22-,23+,24-,25+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one has a molecular weight of 470.54 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is sourced from PubChem (CID 23631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).