1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

C27H30N2O4 — CID 110580610

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)c(C)c1
InChIInChI=1S/C27H30N2O4/c1-16-5-7-21(19(4)12-16)24-25(28-14-17(2)11-18(3)15-28)27(31)29(26(24)30)20-6-8-22-23(13-20)33-10-9-32-22/h5-8,12-13,17-18H,9-11,14-15H2,1-4H3
InChIKeyXEUGGKFXHDROCK-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.34
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110580610) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110580610
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)c(C)c1
InChIInChI=1S/C27H30N2O4/c1-16-5-7-21(19(4)12-16)24-25(28-14-17(2)11-18(3)15-28)27(31)29(26(24)30)20-6-8-22-23(13-20)33-10-9-32-22/h5-8,12-13,17-18H,9-11,14-15H2,1-4H3
InChIKeyXEUGGKFXHDROCK-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110580612
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110580621
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578215
3-(2,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579310
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110580266
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110580328
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110580475
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578224
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
3-(2,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568892
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579903

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (CID 110580610) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)c(C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is XEUGGKFXHDROCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-16-5-7-21(19(4)12-16)24-25(28-14-17(2)11-18(3)15-28)27(31)29(26(24)30)20-6-8-22-23(13-20)33-10-9-32-22/h5-8,12-13,17-18H,9-11,14-15H2,1-4H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 446.55 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110580610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).