3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

C28H33N3O2 — CID 110571740

IUPAC3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C28H33N3O2/c1-19-6-8-22(9-7-19)25-26(30-17-20(2)16-21(3)18-30)28(33)31(27(25)32)24-12-10-23(11-13-24)29-14-4-5-15-29/h6-13,20-21H,4-5,14-18H2,1-3H3
InChIKeyMKMZUFHGWVMKDQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.86
Rot. Bonds4

About 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110571740) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110571740
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C28H33N3O2/c1-19-6-8-22(9-7-19)25-26(30-17-20(2)16-21(3)18-30)28(33)31(27(25)32)24-12-10-23(11-13-24)29-14-4-5-15-29/h6-13,20-21H,4-5,14-18H2,1-3H3
InChIKeyMKMZUFHGWVMKDQ-UHFFFAOYSA-N
XLogP4.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
1,3-bis(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570834
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574657
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573681

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110571740) is 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is MKMZUFHGWVMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19-6-8-22(9-7-19)25-26(30-17-20(2)16-21(3)18-30)28(33)31(27(25)32)24-12-10-23(11-13-24)29-14-4-5-15-29/h6-13,20-21H,4-5,14-18H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 443.59 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).