(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C20H25Cl3N2 — CID 171329841

IUPAC(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23ClN2.2ClH/c1-22-12-17-13-23(11-15-6-5-9-18(21)10-15)14-19(17)20(22)16-7-3-2-4-8-16;;/h2-10,17,19-20H,11-14H2,1H3;2*1H/t17-,19+,20-;;/m0../s1
InChIKeyBQGZOBDRGWRRHO-HVOYFDFJSA-N
MW399.79 g/mol
LogP4.92
Rot. Bonds3

About (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171329841) has the molecular formula C20H25Cl3N2 and a molecular weight of 399.79 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171329841
Molecular FormulaC20H25Cl3N2
Molecular Weight399.79 g/mol
Exact Mass398.11
IUPAC Name(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23ClN2.2ClH/c1-22-12-17-13-23(11-15-6-5-9-18(21)10-15)14-19(17)20(22)16-7-3-2-4-8-16;;/h2-10,17,19-20H,11-14H2,1H3;2*1H/t17-,19+,20-;;/m0../s1
InChIKeyBQGZOBDRGWRRHO-HVOYFDFJSA-N
XLogP4.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride with MolForge

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Related Compounds

(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708029
2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
CID 171330719
2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
CID 171325140
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
3-tert-butyl-1-[(3-chlorophenyl)methyl]azetidine
CID 164927220
3-benzyl-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 19963621
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane
CID 166708556
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330126
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171329841) is (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is CN1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is BQGZOBDRGWRRHO-HVOYFDFJSA-N. The full InChI is InChI=1S/C20H23ClN2.2ClH/c1-22-12-17-13-23(11-15-6-5-9-18(21)10-15)14-19(17)20(22)16-7-3-2-4-8-16;;/h2-10,17,19-20H,11-14H2,1H3;2*1H/t17-,19+,20-;;/m0../s1.
What are the key properties of (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 399.79 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171329841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).