(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

C20H28ClN3O2+2 — CID 6979642

IUPAC(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](C3CCCCC3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-14H2/p+2/t18-/m0/s1
InChIKeyQHQNUURBBSFXLV-SFHVURJKSA-P
MW377.92 g/mol
LogP0.09
Rot. Bonds3

About (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6979642) has the molecular formula C20H28ClN3O2+2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
PubChem CID6979642
Molecular FormulaC20H28ClN3O2+2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](C3CCCCC3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-14H2/p+2/t18-/m0/s1
InChIKeyQHQNUURBBSFXLV-SFHVURJKSA-P
XLogP0.09
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326000
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3R)-1-(4-chlorophenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11909889

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (CID 6979642) is (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CC[NH+](C3CCCCC3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is QHQNUURBBSFXLV-SFHVURJKSA-P. The full InChI is InChI=1S/C20H26ClN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h6-9,16,18H,1-5,10-14H2/p+2/t18-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 377.92 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6979642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).