(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C22H24ClN2O4+ — CID 7323407

IUPAC(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-29-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-22(28,11-13-24)15-2-4-16(23)5-3-15/h2-9,19,28H,10-14H2,1H3/p+1/t19-/m0/s1
InChIKeyADVNQDACVRUXPK-IBGZPJMESA-O
MW415.90 g/mol
LogP1.55
Rot. Bonds4

About (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7323407) has the molecular formula C22H24ClN2O4+ and a molecular weight of 415.90 g/mol. Its IUPAC name is (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7323407
Molecular FormulaC22H24ClN2O4+
Molecular Weight415.90 g/mol
Exact Mass415.14
IUPAC Name(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-29-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-22(28,11-13-24)15-2-4-16(23)5-3-15/h2-9,19,28H,10-14H2,1H3/p+1/t19-/m0/s1
InChIKeyADVNQDACVRUXPK-IBGZPJMESA-O
XLogP1.55
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 7323407) is (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is ADVNQDACVRUXPK-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23ClN2O4/c1-29-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-22(28,11-13-24)15-2-4-16(23)5-3-15/h2-9,19,28H,10-14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 415.90 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7323407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).