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

C27H31N3O2 — CID 110571738

IUPAC3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-7-21(8-6-19)24-25(29-17-13-20(2)14-18-29)27(32)30(26(24)31)23-11-9-22(10-12-23)28-15-3-4-16-28/h5-12,20H,3-4,13-18H2,1-2H3
InChIKeyIHSIOWRFSYMELP-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.61
Rot. Bonds4

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

3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110571738) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110571738
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-7-21(8-6-19)24-25(29-17-13-20(2)14-18-29)27(32)30(26(24)31)23-11-9-22(10-12-23)28-15-3-4-16-28/h5-12,20H,3-4,13-18H2,1-2H3
InChIKeyIHSIOWRFSYMELP-UHFFFAOYSA-N
XLogP4.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.61
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-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573681
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570362
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
1-[4-(diethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110571763
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584172
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110571738) is 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is IHSIOWRFSYMELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-5-7-21(8-6-19)24-25(29-17-13-20(2)14-18-29)27(32)30(26(24)31)23-11-9-22(10-12-23)28-15-3-4-16-28/h5-12,20H,3-4,13-18H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 429.56 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).