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

C24H26N2O3 — CID 110559018

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CCCC(CO)C3)C2=O)cc1
InChIInChI=1S/C24H26N2O3/c1-17-9-11-18(12-10-17)15-26-23(28)21(20-7-3-2-4-8-20)22(24(26)29)25-13-5-6-19(14-25)16-27/h2-4,7-12,19,27H,5-6,13-16H2,1H3
InChIKeyDIKIDMIFAXZWJR-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.98
Rot. Bonds5

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

3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110559018) 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-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110559018
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CCCC(CO)C3)C2=O)cc1
InChIInChI=1S/C24H26N2O3/c1-17-9-11-18(12-10-17)15-26-23(28)21(20-7-3-2-4-8-20)22(24(26)29)25-13-5-6-19(14-25)16-27/h2-4,7-12,19,27H,5-6,13-16H2,1H3
InChIKeyDIKIDMIFAXZWJR-UHFFFAOYSA-N
XLogP2.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.98
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

1-[(2-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572883
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556647
1-(furan-2-ylmethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559126
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558865
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556149
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569380
1-(2,3-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574837

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110559018) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CCCC(CO)C3)C2=O)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is DIKIDMIFAXZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-17-9-11-18(12-10-17)15-26-23(28)21(20-7-3-2-4-8-20)22(24(26)29)25-13-5-6-19(14-25)16-27/h2-4,7-12,19,27H,5-6,13-16H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 390.48 g/mol, XLogP of 2.98, 5 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-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).