5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one

C25H25Cl3N2O2 — CID 25003659

IUPAC5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CC3CCC(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3C2)N1
InChIInChI=1S/C25H25Cl3N2O2/c26-16-4-1-14(2-5-16)24-19(18-8-6-17(27)11-21(18)28)7-3-15-12-30(13-20(15)24)25(32)22-9-10-23(31)29-22/h1-2,4-6,8,11,15,19-20,22,24H,3,7,9-10,12-13H2,(H,29,31)
InChIKeyBWWLRTFVCZHMME-UHFFFAOYSA-N
MW491.85 g/mol
LogP5.66
Rot. Bonds3

About 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one

5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one (PubChem CID 25003659) has the molecular formula C25H25Cl3N2O2 and a molecular weight of 491.85 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one
PubChem CID25003659
Molecular FormulaC25H25Cl3N2O2
Molecular Weight491.85 g/mol
Exact Mass490.10
IUPAC Name5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CC3CCC(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3C2)N1
InChIInChI=1S/C25H25Cl3N2O2/c26-16-4-1-14(2-5-16)24-19(18-8-6-17(27)11-21(18)28)7-3-15-12-30(13-20(15)24)25(32)22-9-10-23(31)29-22/h1-2,4-6,8,11,15,19-20,22,24H,3,7,9-10,12-13H2,(H,29,31)
InChIKeyBWWLRTFVCZHMME-UHFFFAOYSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one (CID 25003659) is 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CC3CCC(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3C2)N1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one?
The InChIKey is BWWLRTFVCZHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O2/c26-16-4-1-14(2-5-16)24-19(18-8-6-17(27)11-21(18)28)7-3-15-12-30(13-20(15)24)25(32)22-9-10-23(31)29-22/h1-2,4-6,8,11,15,19-20,22,24H,3,7,9-10,12-13H2,(H,29,31).
What are the key properties of 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one?
5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one has a molecular weight of 491.85 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 25003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).