1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

C25H28N2O6 — CID 110557828

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-31-19-9-6-17(7-10-19)22-23(26-12-4-5-16(14-26)15-28)25(30)27(24(22)29)18-8-11-20(32-2)21(13-18)33-3/h6-11,13,16,28H,4-5,12,14-15H2,1-3H3
InChIKeyLPZFHHPFRHVUBM-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.70
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557828) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557828
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-31-19-9-6-17(7-10-19)22-23(26-12-4-5-16(14-26)15-28)25(30)27(24(22)29)18-8-11-20(32-2)21(13-18)33-3/h6-11,13,16,28H,4-5,12,14-15H2,1-3H3
InChIKeyLPZFHHPFRHVUBM-UHFFFAOYSA-N
XLogP2.70
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.70
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-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565089
1-(3,5-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565210
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545127

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557828) is 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is LPZFHHPFRHVUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-31-19-9-6-17(7-10-19)22-23(26-12-4-5-16(14-26)15-28)25(30)27(24(22)29)18-8-11-20(32-2)21(13-18)33-3/h6-11,13,16,28H,4-5,12,14-15H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).