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

C24H26N2O3 — CID 110574074

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C24H26N2O3/c1-16-8-10-19(11-9-16)21-22(25-12-4-6-18(14-25)15-27)24(29)26(23(21)28)20-7-3-5-17(2)13-20/h3,5,7-11,13,18,27H,4,6,12,14-15H2,1-2H3
InChIKeyQAJBICYGWKWANW-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.29
Rot. Bonds4

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

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574074) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574074
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C24H26N2O3/c1-16-8-10-19(11-9-16)21-22(25-12-4-6-18(14-25)15-27)24(29)26(23(21)28)20-7-3-5-17(2)13-20/h3,5,7-11,13,18,27H,4,6,12,14-15H2,1-2H3
InChIKeyQAJBICYGWKWANW-UHFFFAOYSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574646
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
1-(2,3-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574837
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110574074) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is QAJBICYGWKWANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16-8-10-19(11-9-16)21-22(25-12-4-6-18(14-25)15-27)24(29)26(23(21)28)20-7-3-5-17(2)13-20/h3,5,7-11,13,18,27H,4,6,12,14-15H2,1-2H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 390.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).