2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C21H22Cl2N2O — CID 131651326

IUPAC2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2CN(Cc3cccc(Cl)c3)CC2C1
InChIInChI=1S/C21H22Cl2N2O/c22-19-6-4-15(5-7-19)9-21(26)25-13-17-11-24(12-18(17)14-25)10-16-2-1-3-20(23)8-16/h1-8,17-18H,9-14H2
InChIKeyQMUVPSDUWGLZLP-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 131651326) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID131651326
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2CN(Cc3cccc(Cl)c3)CC2C1
InChIInChI=1S/C21H22Cl2N2O/c22-19-6-4-15(5-7-19)9-21(26)25-13-17-11-24(12-18(17)14-25)10-16-2-1-3-20(23)8-16/h1-8,17-18H,9-14H2
InChIKeyQMUVPSDUWGLZLP-UHFFFAOYSA-N
XLogP4.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 134071380
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
CID 97401651
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 120659744
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 131651326) is 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CC2CN(Cc3cccc(Cl)c3)CC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is QMUVPSDUWGLZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c22-19-6-4-15(5-7-19)9-21(26)25-13-17-11-24(12-18(17)14-25)10-16-2-1-3-20(23)8-16/h1-8,17-18H,9-14H2.
What are the key properties of 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 389.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-[(3-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 131651326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).