1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

C24H30Cl2N2O2 — CID 110568334

IUPAC1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(C3CCCCCC3)C2=O)C1
InChIInChI=1S/C24H30Cl2N2O2/c1-15-11-16(2)14-27(13-15)22-21(19-10-9-17(25)12-20(19)26)23(29)28(24(22)30)18-7-5-3-4-6-8-18/h9-10,12,15-16,18H,3-8,11,13-14H2,1-2H3
InChIKeyYUKTXMJFMKEQBY-UHFFFAOYSA-N
MW449.42 g/mol
LogP5.77
Rot. Bonds3

About 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110568334) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110568334
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCC1CC(C)CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(C3CCCCCC3)C2=O)C1
InChIInChI=1S/C24H30Cl2N2O2/c1-15-11-16(2)14-27(13-15)22-21(19-10-9-17(25)12-20(19)26)23(29)28(24(22)30)18-7-5-3-4-6-8-18/h9-10,12,15-16,18H,3-8,11,13-14H2,1-2H3
InChIKeyYUKTXMJFMKEQBY-UHFFFAOYSA-N
XLogP5.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (CID 110568334) is 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is CC1CC(C)CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(C3CCCCCC3)C2=O)C1.
What is the InChIKey of 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is YUKTXMJFMKEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-15-11-16(2)14-27(13-15)22-21(19-10-9-17(25)12-20(19)26)23(29)28(24(22)30)18-7-5-3-4-6-8-18/h9-10,12,15-16,18H,3-8,11,13-14H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 449.42 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110568334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).