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

C25H28N2O5 — CID 110565089

IUPAC3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C25H28N2O5/c1-16-7-4-5-9-19(16)27-24(29)22(18-10-11-20(31-2)21(13-18)32-3)23(25(27)30)26-12-6-8-17(14-26)15-28/h4-5,7,9-11,13,17,28H,6,8,12,14-15H2,1-3H3
InChIKeyMVOUWNOVBKUNGA-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.00
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110565089) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110565089
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C25H28N2O5/c1-16-7-4-5-9-19(16)27-24(29)22(18-10-11-20(31-2)21(13-18)32-3)23(25(27)30)26-12-6-8-17(14-26)15-28/h4-5,7,9-11,13,17,28H,6,8,12,14-15H2,1-3H3
InChIKeyMVOUWNOVBKUNGA-UHFFFAOYSA-N
XLogP3.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577725
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564828
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567350
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
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110565089) is 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is MVOUWNOVBKUNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-7-4-5-9-19(16)27-24(29)22(18-10-11-20(31-2)21(13-18)32-3)23(25(27)30)26-12-6-8-17(14-26)15-28/h4-5,7,9-11,13,17,28H,6,8,12,14-15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione has a molecular weight of 436.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).