3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione

C25H28N2O3 — CID 110561779

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2ccccc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C25H28N2O3/c1-16-10-11-21(30-4)20(13-16)27-24(28)22(19-8-6-5-7-9-19)23(25(27)29)26-14-17(2)12-18(3)15-26/h5-11,13,17-18H,12,14-15H2,1-4H3
InChIKeyFASLPRMSBBVGKW-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.27
Rot. Bonds4

About 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561779) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561779
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2ccccc2)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C25H28N2O3/c1-16-10-11-21(30-4)20(13-16)27-24(28)22(19-8-6-5-7-9-19)23(25(27)29)26-14-17(2)12-18(3)15-26/h5-11,13,17-18H,12,14-15H2,1-4H3
InChIKeyFASLPRMSBBVGKW-UHFFFAOYSA-N
XLogP4.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione (CID 110561779) is 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(c2ccccc2)=C(N2CC(C)CC(C)C2)C1=O.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is FASLPRMSBBVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-10-11-21(30-4)20(13-16)27-24(28)22(19-8-6-5-7-9-19)23(25(27)29)26-14-17(2)12-18(3)15-26/h5-11,13,17-18H,12,14-15H2,1-4H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 4.27, 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)-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).