2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride

C21H25Cl2N3 — CID 171325140

IUPAC2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3ccccc3C#N)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H23N3.2ClH/c1-23-12-19-14-24(13-18-10-6-5-9-17(18)11-22)15-20(19)21(23)16-7-3-2-4-8-16;;/h2-10,19-21H,12-15H2,1H3;2*1H/t19-,20+,21-;;/m0../s1
InChIKeyVJQKECDYJLOYJG-YDMVQGAPSA-N
MW390.36 g/mol
LogP4.14
Rot. Bonds3

About 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride

2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 171325140) has the molecular formula C21H25Cl2N3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
PubChem CID171325140
Molecular FormulaC21H25Cl2N3
Molecular Weight390.36 g/mol
Exact Mass389.14
IUPAC Name2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3ccccc3C#N)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C21H23N3.2ClH/c1-23-12-19-14-24(13-18-10-6-5-9-17(18)11-22)15-20(19)21(23)16-7-3-2-4-8-16;;/h2-10,19-21H,12-15H2,1H3;2*1H/t19-,20+,21-;;/m0../s1
InChIKeyVJQKECDYJLOYJG-YDMVQGAPSA-N
XLogP4.14
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;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

2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 171912595
(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329841
(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-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
CID 77078575
(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-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
[(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
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124709504

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride (CID 171325140) is 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride is CN1C[C@H]2CN(Cc3ccccc3C#N)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride?
The InChIKey is VJQKECDYJLOYJG-YDMVQGAPSA-N. The full InChI is InChI=1S/C21H23N3.2ClH/c1-23-12-19-14-24(13-18-10-6-5-9-17(18)11-22)15-20(19)21(23)16-7-3-2-4-8-16;;/h2-10,19-21H,12-15H2,1H3;2*1H/t19-,20+,21-;;/m0../s1.
What are the key properties of 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride?
2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171325140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).