(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione

C22H29N2O3+ — CID 7223208

IUPAC(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O3/c1-2-16-7-9-17(10-8-16)24-21(25)15-19(22(24)26)18-5-3-4-6-20(18)23-11-13-27-14-12-23/h6-10,18-19H,2-5,11-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyCNQBYNIJJUWMOA-OALUTQOASA-O
MW369.49 g/mol
LogP1.73
Rot. Bonds4

About (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione (PubChem CID 7223208) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
PubChem CID7223208
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Name(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O3/c1-2-16-7-9-17(10-8-16)24-21(25)15-19(22(24)26)18-5-3-4-6-20(18)23-11-13-27-14-12-23/h6-10,18-19H,2-5,11-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyCNQBYNIJJUWMOA-OALUTQOASA-O
XLogP1.73
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455728
(3R)-1-phenyl-3-[(1R)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455717
(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 7455700
(3R)-1-benzyl-3-[(1R)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455616
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3S)-1-(4-ethylphenyl)-3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 6354366
(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 124908660
(3S)-3-(2,6-dimethylanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51860063
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
(3S)-1-(4-ethylphenyl)-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 51860065
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144
3-(4-butylanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 138958718

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione (CID 7223208) is (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCOCC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The InChIKey is CNQBYNIJJUWMOA-OALUTQOASA-O. The full InChI is InChI=1S/C22H28N2O3/c1-2-16-7-9-17(10-8-16)24-21(25)15-19(22(24)26)18-5-3-4-6-20(18)23-11-13-27-14-12-23/h6-10,18-19H,2-5,11-15H2,1H3/p+1/t18-,19-/m0/s1.
What are the key properties of (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione has a molecular weight of 369.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7223208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).