[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

C24H28FN2O3+ — CID 155741826

IUPAC[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESCN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)[N+]1(C)CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FN2O3/c1-26-13-20-21(14-26)29-15-22(20)30-24(28)27(2)12-11-16-5-3-4-6-19(16)23(27)17-7-9-18(25)10-8-17/h3-10,20-23H,11-15H2,1-2H3/q+1/t20-,21+,22+,23-,27?/m0/s1
InChIKeyQANLWPZQGVYKMO-KCENYVAHSA-N
MW411.50 g/mol
LogP3.38
Rot. Bonds2

About [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate

[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (PubChem CID 155741826) has the molecular formula C24H28FN2O3+ and a molecular weight of 411.50 g/mol. Its IUPAC name is [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.

Molecular Properties

Compound Name[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
PubChem CID155741826
Molecular FormulaC24H28FN2O3+
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
SMILESCN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)[N+]1(C)CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FN2O3/c1-26-13-20-21(14-26)29-15-22(20)30-24(28)27(2)12-11-16-5-3-4-6-19(16)23(27)17-7-9-18(25)10-8-17/h3-10,20-23H,11-15H2,1-2H3/q+1/t20-,21+,22+,23-,27?/m0/s1
InChIKeyQANLWPZQGVYKMO-KCENYVAHSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163867204
[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390369
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390372
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390434
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390435
[(1S,5S)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390493
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390538
[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390539
[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391198
[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391199
[(1S,5R)-7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391512
[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391518

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The IUPAC name of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate (CID 155741826) is [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate.
What is the SMILES notation for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The canonical SMILES for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is CN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)[N+]1(C)CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
The InChIKey is QANLWPZQGVYKMO-KCENYVAHSA-N. The full InChI is InChI=1S/C24H28FN2O3/c1-26-13-20-21(14-26)29-15-22(20)30-24(28)27(2)12-11-16-5-3-4-6-19(16)23(27)17-7-9-18(25)10-8-17/h3-10,20-23H,11-15H2,1-2H3/q+1/t20-,21+,22+,23-,27?/m0/s1.
What are the key properties of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate?
[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate is sourced from PubChem (CID 155741826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).