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

C26H30N2O4 — CID 110577725

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-3-15-32-21-12-10-20(11-13-21)23-24(27-14-6-8-19(16-27)17-29)26(31)28(25(23)30)22-9-5-4-7-18(22)2/h4-5,7,9-13,19,29H,3,6,8,14-17H2,1-2H3
InChIKeyHKFSSTUBYZMVSZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.77
Rot. Bonds7

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

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577725) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577725
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-3-15-32-21-12-10-20(11-13-21)23-24(27-14-6-8-19(16-27)17-29)26(31)28(25(23)30)22-9-5-4-7-18(22)2/h4-5,7,9-13,19,29H,3,6,8,14-17H2,1-2H3
InChIKeyHKFSSTUBYZMVSZ-UHFFFAOYSA-N
XLogP3.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565089
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
1-(2,3-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574837
3-hydroxy-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582461
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
3-chloro-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584674
3-(3-methylpiperidin-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561504
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-(2,5-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110562173
1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577658

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577725) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccccc3C)C2=O)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is HKFSSTUBYZMVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-15-32-21-12-10-20(11-13-21)23-24(27-14-6-8-19(16-27)17-29)26(31)28(25(23)30)22-9-5-4-7-18(22)2/h4-5,7,9-13,19,29H,3,6,8,14-17H2,1-2H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 434.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).