(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C21H23ClN3O3+ — CID 7509355

IUPAC(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-28-19-8-7-16(13-17(19)22)25-20(26)14-18(21(25)27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-8,13,18H,9-12,14H2,1H3/p+1/t18-/m1/s1
InChIKeyREYWDSSLFRXLOD-GOSISDBHSA-O
MW400.89 g/mol
LogP1.39
Rot. Bonds4

About (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7509355) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7509355
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-28-19-8-7-16(13-17(19)22)25-20(26)14-18(21(25)27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-8,13,18H,9-12,14H2,1H3/p+1/t18-/m1/s1
InChIKeyREYWDSSLFRXLOD-GOSISDBHSA-O
XLogP1.39
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3R)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 7840357
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2117600

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7509355) is (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1Cl.
What is the InChIKey of (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is REYWDSSLFRXLOD-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c1-28-19-8-7-16(13-17(19)22)25-20(26)14-18(21(25)27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-8,13,18H,9-12,14H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 400.89 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7509355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).