3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione

C25H28N2O3 — CID 110558897

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-17-13-18(2)15-26(14-17)23-22(20-7-5-4-6-8-20)24(28)27(25(23)29)16-19-9-11-21(30-3)12-10-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyQLJSTMIJGARVEQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.95
Rot. Bonds5

About 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110558897) 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-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
PubChem CID110558897
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-17-13-18(2)15-26(14-17)23-22(20-7-5-4-6-8-20)24(28)27(25(23)29)16-19-9-11-21(30-3)12-10-19/h4-12,17-18H,13-16H2,1-3H3
InChIKeyQLJSTMIJGARVEQ-UHFFFAOYSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.95
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-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
4-[[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]methyl]benzenesulfonamide
CID 110559840
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574953
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543269
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559373
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110559926
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559556
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546264

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione (CID 110558897) is 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is COc1ccc(CN2C(=O)C(c3ccccc3)=C(N3CC(C)CC(C)C3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is QLJSTMIJGARVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-13-18(2)15-26(14-17)23-22(20-7-5-4-6-8-20)24(28)27(25(23)29)16-19-9-11-21(30-3)12-10-19/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 3.95, 5 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-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).