1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride

C23H36Cl2N4O2 — CID 171325447

IUPAC1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCNCC3)C[C@@H]2CN1C(=O)CN(C)C.Cl.Cl
InChIInChI=1S/C23H34N4O2.2ClH/c1-16-6-4-5-7-19(16)22-20-14-26(23(29)17-8-10-24-11-9-17)12-18(20)13-27(22)21(28)15-25(2)3;;/h4-7,17-18,20,22,24H,8-15H2,1-3H3;2*1H/t18-,20-,22+;;/m1../s1
InChIKeyINYVMRJCJXJRDI-HAHFGPAWSA-N
MW471.47 g/mol
LogP2.36
Rot. Bonds4

About 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride

1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride (PubChem CID 171325447) has the molecular formula C23H36Cl2N4O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
PubChem CID171325447
Molecular FormulaC23H36Cl2N4O2
Molecular Weight471.47 g/mol
Exact Mass470.22
IUPAC Name1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCNCC3)C[C@@H]2CN1C(=O)CN(C)C.Cl.Cl
InChIInChI=1S/C23H34N4O2.2ClH/c1-16-6-4-5-7-19(16)22-20-14-26(23(29)17-8-10-24-11-9-17)12-18(20)13-27(22)21(28)15-25(2)3;;/h4-7,17-18,20,22,24H,8-15H2,1-3H3;2*1H/t18-,20-,22+;;/m1../s1
InChIKeyINYVMRJCJXJRDI-HAHFGPAWSA-N
XLogP2.36
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
[(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
(3aS,4R,6aS)-5-[2-(dimethylamino)acetyl]-4-(2-methylphenyl)-N-pentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide;acetic acid
CID 171711730
1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 171911751
[2-(2-methylphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 60947724
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride (CID 171325447) is 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCNCC3)C[C@@H]2CN1C(=O)CN(C)C.Cl.Cl.
What is the InChIKey of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The InChIKey is INYVMRJCJXJRDI-HAHFGPAWSA-N. The full InChI is InChI=1S/C23H34N4O2.2ClH/c1-16-6-4-5-7-19(16)22-20-14-26(23(29)17-8-10-24-11-9-17)12-18(20)13-27(22)21(28)15-25(2)3;;/h4-7,17-18,20,22,24H,8-15H2,1-3H3;2*1H/t18-,20-,22+;;/m1../s1.
What are the key properties of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride?
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 171325447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).