3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C22H23N3O2 — CID 110548673

IUPAC3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C22H23N3O2/c1-15-7-8-18(12-16(15)2)19-20(24-10-3-4-11-24)22(27)25(21(19)26)14-17-6-5-9-23-13-17/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyJKPOOKUMALHEBY-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.07
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110548673) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110548673
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C22H23N3O2/c1-15-7-8-18(12-16(15)2)19-20(24-10-3-4-11-24)22(27)25(21(19)26)14-17-6-5-9-23-13-17/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyJKPOOKUMALHEBY-UHFFFAOYSA-N
XLogP3.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
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)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548492
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548696
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428
3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569430
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110572220
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110548709
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110548673) is 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3cccnc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is JKPOOKUMALHEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-7-8-18(12-16(15)2)19-20(24-10-3-4-11-24)22(27)25(21(19)26)14-17-6-5-9-23-13-17/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 361.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110548673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).