(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

C23H27N2O3+ — CID 7358149

IUPAC(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H]([NH+]3CCC(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-20-9-7-17(8-10-20)16-25-22(26)15-21(23(25)27)24-13-11-19(12-14-24)18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3/p+1/t21-/m1/s1
InChIKeyGYSVKBPUPRJWFJ-OAQYLSRUSA-O
MW379.48 g/mol
LogP1.79
Rot. Bonds5

About (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7358149) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7358149
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Name(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H]([NH+]3CCC(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-20-9-7-17(8-10-20)16-25-22(26)15-21(23(25)27)24-13-11-19(12-14-24)18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3/p+1/t21-/m1/s1
InChIKeyGYSVKBPUPRJWFJ-OAQYLSRUSA-O
XLogP1.79
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978418
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
(3R)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 98176099
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 7455960

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7358149) is (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@@H]([NH+]3CCC(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is GYSVKBPUPRJWFJ-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H26N2O3/c1-28-20-9-7-17(8-10-20)16-25-22(26)15-21(23(25)27)24-13-11-19(12-14-24)18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3/p+1/t21-/m1/s1.
What are the key properties of (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 379.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7358149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).