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

C26H29N3O3 — CID 110558676

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C26H29N3O3/c30-18-19-7-6-16-28(17-19)24-23(20-8-2-1-3-9-20)25(31)29(26(24)32)22-12-10-21(11-13-22)27-14-4-5-15-27/h1-3,8-13,19,30H,4-7,14-18H2
InChIKeyBRVITRAPIOZHQS-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.28
Rot. Bonds5

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

3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110558676) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110558676
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C26H29N3O3/c30-18-19-7-6-16-28(17-19)24-23(20-8-2-1-3-9-20)25(31)29(26(24)32)22-12-10-21(11-13-22)27-14-4-5-15-27/h1-3,8-13,19,30H,4-7,14-18H2
InChIKeyBRVITRAPIOZHQS-UHFFFAOYSA-N
XLogP3.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
1-(2,5-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110562173
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558664
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
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 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110558676) is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is BRVITRAPIOZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-18-19-7-6-16-28(17-19)24-23(20-8-2-1-3-9-20)25(31)29(26(24)32)22-12-10-21(11-13-22)27-14-4-5-15-27/h1-3,8-13,19,30H,4-7,14-18H2.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 431.54 g/mol, XLogP of 3.28, 5 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]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110558676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).