(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C21H21ClN2O2 — CID 91905964

IUPAC(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c22-17-8-6-16(7-9-17)12-23-13-18-19(14-23)21(26)24(20(18)25)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+
InChIKeyVMJIYIHNMGIKTN-KDURUIRLSA-N
MW368.86 g/mol
LogP3.00
Rot. Bonds5

About (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905964) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905964
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c22-17-8-6-16(7-9-17)12-23-13-18-19(14-23)21(26)24(20(18)25)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+
InChIKeyVMJIYIHNMGIKTN-KDURUIRLSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4877450
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-phenethyl-pyrrolidine-2,5-dione
CID 3519428
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4129974
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide
CID 70681742
Succinimide, N-benzyl-2-(p-chlorophenyl)-
CID 3047346
5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91915994
5-[(2-Chloro-4-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905959
(3aR,6aS)-2-phenethyl-5-[4-(trifluoromethyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905968
(3aR,6aS)-5-(3-chloro-4-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916060
(3aR,6aS)-5-(4-chloro-3-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916065

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905964) is (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is VMJIYIHNMGIKTN-KDURUIRLSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-17-8-6-16(7-9-17)12-23-13-18-19(14-23)21(26)24(20(18)25)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+.
What are the key properties of (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 368.86 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).