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

C22H29Cl2FN2O — CID 171330571

IUPAC(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCOc1ccc(F)c(CN2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl.Cl
InChIInChI=1S/C22H27FN2O.2ClH/c1-15-6-4-5-7-19(15)22-20-14-25(13-17(20)11-24(22)2)12-16-10-18(26-3)8-9-21(16)23;;/h4-10,17,20,22H,11-14H2,1-3H3;2*1H/t17-,20+,22-;;/m0../s1
InChIKeyHVMWYPUYXUNPEG-PJNQRLPKSA-N
MW427.39 g/mol
LogP4.72
Rot. Bonds4

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

(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171330571) has the molecular formula C22H29Cl2FN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171330571
Molecular FormulaC22H29Cl2FN2O
Molecular Weight427.39 g/mol
Exact Mass426.16
IUPAC Name(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCOc1ccc(F)c(CN2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl.Cl
InChIInChI=1S/C22H27FN2O.2ClH/c1-15-6-4-5-7-19(15)22-20-14-25(13-17(20)11-24(22)2)12-16-10-18(26-3)8-9-21(16)23;;/h4-10,17,20,22H,11-14H2,1-3H3;2*1H/t17-,20+,22-;;/m0../s1
InChIKeyHVMWYPUYXUNPEG-PJNQRLPKSA-N
XLogP4.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
(3R,3aS,6aR)-5-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330701
(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330315
2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride
CID 171330223
(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
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
N-[(3aR,4S,8bR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155868101
(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162626778
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
(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-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 171329567

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171330571) is (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is COc1ccc(F)c(CN2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)c1.Cl.Cl.
What is the InChIKey of (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is HVMWYPUYXUNPEG-PJNQRLPKSA-N. The full InChI is InChI=1S/C22H27FN2O.2ClH/c1-15-6-4-5-7-19(15)22-20-14-25(13-17(20)11-24(22)2)12-16-10-18(26-3)8-9-21(16)23;;/h4-10,17,20,22H,11-14H2,1-3H3;2*1H/t17-,20+,22-;;/m0../s1.
What are the key properties of (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 427.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171330571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).