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

C21H23ClN3O3+ — CID 6978513

IUPAC(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1
InChIInChI=1S/C21H22ClN3O3/c1-28-18-7-3-5-16(13-18)23-8-10-24(11-9-23)19-14-20(26)25(21(19)27)17-6-2-4-15(22)12-17/h2-7,12-13,19H,8-11,14H2,1H3/p+1/t19-/m0/s1
InChIKeyHNXONMIMRURIJN-IBGZPJMESA-O
MW400.89 g/mol
LogP1.39
Rot. Bonds4

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

(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6978513) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6978513
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1
InChIInChI=1S/C21H22ClN3O3/c1-28-18-7-3-5-16(13-18)23-8-10-24(11-9-23)19-14-20(26)25(21(19)27)17-6-2-4-15(22)12-17/h2-7,12-13,19H,8-11,14H2,1H3/p+1/t19-/m0/s1
InChIKeyHNXONMIMRURIJN-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6978513) is (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is COc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is HNXONMIMRURIJN-IBGZPJMESA-O. The full InChI is InChI=1S/C21H22ClN3O3/c1-28-18-7-3-5-16(13-18)23-8-10-24(11-9-23)19-14-20(26)25(21(19)27)17-6-2-4-15(22)12-17/h2-7,12-13,19H,8-11,14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-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 (3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6978513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).