[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride

C22H27ClN2O2 — CID 171710007

IUPAC[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)ccc1O.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-14-6-4-5-7-18(14)21-19-13-24(12-17(19)11-23(21)3)22(26)16-8-9-20(25)15(2)10-16;/h4-10,17,19,21,25H,11-13H2,1-3H3;1H/t17-,19+,21-;/m0./s1
InChIKeyLGDYOCVWZCJPPC-JMACSZIYSA-N
MW386.92 g/mol
LogP3.81
Rot. Bonds2

About [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride

[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride (PubChem CID 171710007) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
PubChem CID171710007
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)ccc1O.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-14-6-4-5-7-18(14)21-19-13-24(12-17(19)11-23(21)3)22(26)16-8-9-20(25)15(2)10-16;/h4-10,17,19,21,25H,11-13H2,1-3H3;1H/t17-,19+,21-;/m0./s1
InChIKeyLGDYOCVWZCJPPC-JMACSZIYSA-N
XLogP3.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
CID 171709329
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 171322541
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanone;hydrochloride
CID 171707593
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 171712216
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone;hydrochloride
CID 171711985
3-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,6-dimethylpyridin-2-one;hydrochloride
CID 171710221
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
CID 171325467
[(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
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethylpyrazol-3-yl)methanone;hydrochloride
CID 171708572
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride?
The IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride (CID 171710007) is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride is Cc1cc(C(=O)N2C[C@@H]3CN(C)[C@@H](c4ccccc4C)[C@@H]3C2)ccc1O.Cl.
What is the InChIKey of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride?
The InChIKey is LGDYOCVWZCJPPC-JMACSZIYSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-14-6-4-5-7-18(14)21-19-13-24(12-17(19)11-23(21)3)22(26)16-8-9-20(25)15(2)10-16;/h4-10,17,19,21,25H,11-13H2,1-3H3;1H/t17-,19+,21-;/m0./s1.
What are the key properties of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride?
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 171710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).