[(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

C23H29ClN2O3 — CID 171707593

IUPAC[(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
SMILESCOc1cccc(OC)c1C(=O)N1C[C@@H]2CN(C)[C@H](c3ccccc3C)[C@@H]2C1.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-15-8-5-6-9-17(15)22-18-14-25(13-16(18)12-24(22)2)23(26)21-19(27-3)10-7-11-20(21)28-4;/h5-11,16,18,22H,12-14H2,1-4H3;1H/t16-,18+,22+;/m0./s1
InChIKeyLSQRYKKGMDGXIY-DZVWYLRVSA-N
MW416.95 g/mol
LogP3.81
Rot. Bonds4

About [(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

[(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 (PubChem CID 171707593) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171707593
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name[(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
SMILESCOc1cccc(OC)c1C(=O)N1C[C@@H]2CN(C)[C@H](c3ccccc3C)[C@@H]2C1.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-15-8-5-6-9-17(15)22-18-14-25(13-16(18)12-24(22)2)23(26)21-19(27-3)10-7-11-20(21)28-4;/h5-11,16,18,22H,12-14H2,1-4H3;1H/t16-,18+,22+;/m0./s1
InChIKeyLSQRYKKGMDGXIY-DZVWYLRVSA-N
XLogP3.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171707919
[(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
(3R,3aS,6aS)-N-(3-chloro-4-methoxyphenyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 171710655
[(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
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]-(1-ethylpyrazol-3-yl)methanone;hydrochloride
CID 171708572
[(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
[(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
[(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
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methyl-2-pyridinyl)ethanone;dihydrochloride
CID 171330101

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(C)[C@H](c3ccccc3C)[C@@H]2C1.Cl.
What is the InChIKey of [(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?
The InChIKey is LSQRYKKGMDGXIY-DZVWYLRVSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/c1-15-8-5-6-9-17(15)22-18-14-25(13-16(18)12-24(22)2)23(26)21-19(27-3)10-7-11-20(21)28-4;/h5-11,16,18,22H,12-14H2,1-4H3;1H/t16-,18+,22+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 416.95 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171707593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).