1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H27N3O4 — CID 110578193

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C25H27N3O4/c1-16-4-6-19(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)14-18-5-7-20-21(13-18)32-15-31-20/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyIVGYINKLEUUCGP-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.56
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110578193) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110578193
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C25H27N3O4/c1-16-4-6-19(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)14-18-5-7-20-21(13-18)32-15-31-20/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyIVGYINKLEUUCGP-UHFFFAOYSA-N
XLogP2.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578197
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)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110578193) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is IVGYINKLEUUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-4-6-19(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)14-18-5-7-20-21(13-18)32-15-31-20/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 433.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).