(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C22H29ClN3O3+ — CID 7326000

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)C2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)CC1
InChIInChI=1S/C22H28ClN3O3/c1-15-6-10-25(11-7-15)21(28)16-8-12-24(13-9-16)19-14-20(27)26(22(19)29)18-4-2-17(23)3-5-18/h2-5,15-16,19H,6-14H2,1H3/p+1/t19-/m0/s1
InChIKeyGLNCJORFGALERL-IBGZPJMESA-O
MW418.95 g/mol
LogP1.53
Rot. Bonds3

About (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7326000) has the molecular formula C22H29ClN3O3+ and a molecular weight of 418.95 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7326000
Molecular FormulaC22H29ClN3O3+
Molecular Weight418.95 g/mol
Exact Mass418.19
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)C2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)CC1
InChIInChI=1S/C22H28ClN3O3/c1-15-6-10-25(11-7-15)21(28)16-8-12-24(13-9-16)19-14-20(27)26(22(19)29)18-4-2-17(23)3-5-18/h2-5,15-16,19H,6-14H2,1H3/p+1/t19-/m0/s1
InChIKeyGLNCJORFGALERL-IBGZPJMESA-O
XLogP1.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 51.53
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-(3,5-dichlorophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920958
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7323394
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(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-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3R)-1-(4-fluorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7332701
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7326000) is (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is CC1CCN(C(=O)C2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)CC1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is GLNCJORFGALERL-IBGZPJMESA-O. The full InChI is InChI=1S/C22H28ClN3O3/c1-15-6-10-25(11-7-15)21(28)16-8-12-24(13-9-16)19-14-20(27)26(22(19)29)18-4-2-17(23)3-5-18/h2-5,15-16,19H,6-14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 418.95 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7326000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).