(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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

C30H31F3N2O3 — CID 23631279

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C30H31F3N2O3/c1-17-27-25(10-9-23-8-7-20(15-34-23)19-3-2-4-22(13-19)30(31,32)33)24-11-12-35(28(36)18-5-6-18)16-21(24)14-26(27)29(37)38-17/h2-4,7-10,13,15,17-18,21,24-27H,5-6,11-12,14,16H2,1H3/b10-9+/t17-,21-,24-,25+,26-,27+/m1/s1
InChIKeyWUNXFRUDUJWGPQ-FKOGTFOSSA-N
MW524.58 g/mol
LogP5.85
Rot. Bonds4

About (1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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 23631279) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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 CID23631279
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIInChI=1S/C30H31F3N2O3/c1-17-27-25(10-9-23-8-7-20(15-34-23)19-3-2-4-22(13-19)30(31,32)33)24-11-12-35(28(36)18-5-6-18)16-21(24)14-26(27)29(37)38-17/h2-4,7-10,13,15,17-18,21,24-27H,5-6,11-12,14,16H2,1H3/b10-9+/t17-,21-,24-,25+,26-,27+/m1/s1
InChIKeyWUNXFRUDUJWGPQ-FKOGTFOSSA-N
XLogP5.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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 23631279) is (1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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(=O)C4CC4)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)-6-(cyclopropanecarbonyl)-1-methyl-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 WUNXFRUDUJWGPQ-FKOGTFOSSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-17-27-25(10-9-23-8-7-20(15-34-23)19-3-2-4-22(13-19)30(31,32)33)24-11-12-35(28(36)18-5-6-18)16-21(24)14-26(27)29(37)38-17/h2-4,7-10,13,15,17-18,21,24-27H,5-6,11-12,14,16H2,1H3/b10-9+/t17-,21-,24-,25+,26-,27+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-1-methyl-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)-6-(cyclopropanecarbonyl)-1-methyl-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 524.58 g/mol, XLogP of 5.85, 4 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)-6-(cyclopropanecarbonyl)-1-methyl-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 23631279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).