3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C25H29N3O2 — CID 110578306

IUPAC3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1
InChIInChI=1S/C25H29N3O2/c1-16-7-8-21(19(4)11-16)22-23(27-13-17(2)10-18(3)14-27)25(30)28(24(22)29)15-20-6-5-9-26-12-20/h5-9,11-12,17-18H,10,13-15H2,1-4H3
InChIKeyXVXBKKWCKZWQOC-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.96
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110578306) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110578306
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1
InChIInChI=1S/C25H29N3O2/c1-16-7-8-21(19(4)11-16)22-23(27-13-17(2)10-18(3)14-27)25(30)28(24(22)29)15-20-6-5-9-26-12-20/h5-9,11-12,17-18H,10,13-15H2,1-4H3
InChIKeyXVXBKKWCKZWQOC-UHFFFAOYSA-N
XLogP3.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.96
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-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578104
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578103
3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568013
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578849
3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548673
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552756
3-(2,4-dimethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578558

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110578306) is 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is XVXBKKWCKZWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-7-8-21(19(4)11-16)22-23(27-13-17(2)10-18(3)14-27)25(30)28(24(22)29)15-20-6-5-9-26-12-20/h5-9,11-12,17-18H,10,13-15H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 403.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).