(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline

C19H19F3N2O — CID 11551992

IUPAC(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
SMILESCOc1cc(-c2ccccc2C(F)(F)F)cc2c1NC[C@@H]1CNC[C@H]21
InChIInChI=1S/C19H19F3N2O/c1-25-17-7-11(13-4-2-3-5-16(13)19(20,21)22)6-14-15-10-23-8-12(15)9-24-18(14)17/h2-7,12,15,23-24H,8-10H2,1H3/t12-,15-/m0/s1
InChIKeyBIMKGNJRAGUJAJ-WFASDCNBSA-N
MW348.37 g/mol
LogP4.11
Rot. Bonds2

About (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline

(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline (PubChem CID 11551992) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
PubChem CID11551992
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
SMILESCOc1cc(-c2ccccc2C(F)(F)F)cc2c1NC[C@@H]1CNC[C@H]21
InChIInChI=1S/C19H19F3N2O/c1-25-17-7-11(13-4-2-3-5-16(13)19(20,21)22)6-14-15-10-23-8-12(15)9-24-18(14)17/h2-7,12,15,23-24H,8-10H2,1H3/t12-,15-/m0/s1
InChIKeyBIMKGNJRAGUJAJ-WFASDCNBSA-N
XLogP4.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline with MolForge

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Related Compounds

[2-(2,3-Dihydro-1H-indol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
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CID 59012632
CID 59012632
Deacetylaspidospermine
CID 580302
6-Methoxy-4-naphthyl-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline
CID 2868072
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl methyl ether
CID 3105304
8-methoxy-1-(naphthalen-1-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 44326313
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CID 168287326
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CID 14191499
16-Decarbomethoxyvinervine
CID 10063167
2,3,4,4a,9,9a-Hexahydro-8-methoxy-1H-carbazole
CID 12814605
20,21-Dinoraspidospermidin-5-ol, 17-methoxy-
CID 627132
17-Methoxy-3-methyleneaspidofractinine
CID 629504

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The IUPAC name of (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline (CID 11551992) is (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline.
What is the SMILES notation for (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The canonical SMILES for (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline is COc1cc(-c2ccccc2C(F)(F)F)cc2c1NC[C@@H]1CNC[C@H]21.
What is the InChIKey of (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The InChIKey is BIMKGNJRAGUJAJ-WFASDCNBSA-N. The full InChI is InChI=1S/C19H19F3N2O/c1-25-17-7-11(13-4-2-3-5-16(13)19(20,21)22)6-14-15-10-23-8-12(15)9-24-18(14)17/h2-7,12,15,23-24H,8-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
(3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline has a molecular weight of 348.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-methoxy-8-[2-(trifluoromethyl)phenyl]-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline is sourced from PubChem (CID 11551992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).