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

C24H27N3O3 — CID 110548693

IUPAC3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C24H27N3O3/c1-16-7-8-20(11-17(16)2)21-22(26-10-4-6-19(13-26)15-28)24(30)27(23(21)29)14-18-5-3-9-25-12-18/h3,5,7-9,11-12,19,28H,4,6,10,13-15H2,1-2H3
InChIKeyRBUBTECFWISBGK-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.68
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110548693) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110548693
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C24H27N3O3/c1-16-7-8-20(11-17(16)2)21-22(26-10-4-6-19(13-26)15-28)24(30)27(23(21)29)14-18-5-3-9-25-12-18/h3,5,7-9,11-12,19,28H,4,6,10,13-15H2,1-2H3
InChIKeyRBUBTECFWISBGK-UHFFFAOYSA-N
XLogP2.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548673
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
CID 110548873
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556149
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556096
3-(4-fluorophenyl)-4-piperidin-1-yl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543524
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110548693) is 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(Cc3cccnc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is RBUBTECFWISBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-7-8-20(11-17(16)2)21-22(26-10-4-6-19(13-26)15-28)24(30)27(23(21)29)14-18-5-3-9-25-12-18/h3,5,7-9,11-12,19,28H,4,6,10,13-15H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).