(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C25H24Cl3NO2 — CID 16654957

IUPAC(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)CC[C@H]2C1=O
InChIInChI=1S/C25H24Cl3NO2/c26-16-6-4-14(5-7-16)23-19(18-9-8-17(27)12-22(18)28)10-11-20-21(23)13-29(25(20)31)24(30)15-2-1-3-15/h4-9,12,15,19-21,23H,1-3,10-11,13H2/t19-,20+,21+,23-/m0/s1
InChIKeyJQHDOJCCNJWHKV-GNXKAVGDSA-N
MW476.83 g/mol
LogP6.71
Rot. Bonds3

About (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 16654957) has the molecular formula C25H24Cl3NO2 and a molecular weight of 476.83 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID16654957
Molecular FormulaC25H24Cl3NO2
Molecular Weight476.83 g/mol
Exact Mass475.09
IUPAC Name(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)CC[C@H]2C1=O
InChIInChI=1S/C25H24Cl3NO2/c26-16-6-4-14(5-7-16)23-19(18-9-8-17(27)12-22(18)28)10-11-20-21(23)13-29(25(20)31)24(30)15-2-1-3-15/h4-9,12,15,19-21,23H,1-3,10-11,13H2/t19-,20+,21+,23-/m0/s1
InChIKeyJQHDOJCCNJWHKV-GNXKAVGDSA-N
XLogP6.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 16654957) is (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is O=C(C1CCC1)N1C[C@H]2[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)CC[C@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is JQHDOJCCNJWHKV-GNXKAVGDSA-N. The full InChI is InChI=1S/C25H24Cl3NO2/c26-16-6-4-14(5-7-16)23-19(18-9-8-17(27)12-22(18)28)10-11-20-21(23)13-29(25(20)31)24(30)15-2-1-3-15/h4-9,12,15,19-21,23H,1-3,10-11,13H2/t19-,20+,21+,23-/m0/s1.
What are the key properties of (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 476.83 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aR)-4-(4-chlorophenyl)-2-(cyclobutanecarbonyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 16654957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).