3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione

C25H26N2O6 — CID 110564292

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(C3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H26N2O6/c1-30-18-10-8-15(12-20(18)31-2)22-23(26-16-9-11-19-21(13-16)33-14-32-19)25(29)27(24(22)28)17-6-4-3-5-7-17/h8-13,17,26H,3-7,14H2,1-2H3
InChIKeyKELRUDLJKMJUOJ-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.96
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110564292) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
PubChem CID110564292
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(C3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H26N2O6/c1-30-18-10-8-15(12-20(18)31-2)22-23(26-16-9-11-19-21(13-16)33-14-32-19)25(29)27(24(22)28)17-6-4-3-5-7-17/h8-13,17,26H,3-7,14H2,1-2H3
InChIKeyKELRUDLJKMJUOJ-UHFFFAOYSA-N
XLogP3.96
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541506
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581459
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564302
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564274

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione (CID 110564292) is 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(C3CCCCC3)C2=O)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KELRUDLJKMJUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-30-18-10-8-15(12-20(18)31-2)22-23(26-16-9-11-19-21(13-16)33-14-32-19)25(29)27(24(22)28)17-6-4-3-5-7-17/h8-13,17,26H,3-7,14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 450.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).