4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride

C24H33Cl2N3O — CID 171330303

IUPAC4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(Cc3ccc(C(=O)N(C)C)cc3)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C24H31N3O.2ClH/c1-17-7-5-6-8-21(17)23-22-16-27(15-20(22)14-26(23)4)13-18-9-11-19(12-10-18)24(28)25(2)3;;/h5-12,20,22-23H,13-16H2,1-4H3;2*1H/t20-,22+,23+;;/m0../s1
InChIKeyQIHUUMGTFWNZRO-AUBZFFHBSA-N
MW450.45 g/mol
LogP4.28
Rot. Bonds4

About 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride

4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride (PubChem CID 171330303) has the molecular formula C24H33Cl2N3O and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
PubChem CID171330303
Molecular FormulaC24H33Cl2N3O
Molecular Weight450.45 g/mol
Exact Mass449.20
IUPAC Name4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(Cc3ccc(C(=O)N(C)C)cc3)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C24H31N3O.2ClH/c1-17-7-5-6-8-21(17)23-22-16-27(15-20(22)14-26(23)4)13-18-9-11-19(12-10-18)24(28)25(2)3;;/h5-12,20,22-23H,13-16H2,1-4H3;2*1H/t20-,22+,23+;;/m0../s1
InChIKeyQIHUUMGTFWNZRO-AUBZFFHBSA-N
XLogP4.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
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]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 171322541
(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
3-[(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylpropane-1-sulfonamide;dihydrochloride
CID 171330425
[(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)-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
4-[[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]benzamide;hydrochloride
CID 171708474
(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
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
[(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
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The IUPAC name of 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride (CID 171330303) is 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The canonical SMILES for 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(Cc3ccc(C(=O)N(C)C)cc3)C[C@@H]2CN1C.Cl.Cl.
What is the InChIKey of 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The InChIKey is QIHUUMGTFWNZRO-AUBZFFHBSA-N. The full InChI is InChI=1S/C24H31N3O.2ClH/c1-17-7-5-6-8-21(17)23-22-16-27(15-20(22)14-26(23)4)13-18-9-11-19(12-10-18)24(28)25(2)3;;/h5-12,20,22-23H,13-16H2,1-4H3;2*1H/t20-,22+,23+;;/m0../s1.
What are the key properties of 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride?
4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride has a molecular weight of 450.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride is sourced from PubChem (CID 171330303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).