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

C22H29N2O2+ — CID 7455728

IUPAC(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O2/c1-16-9-11-17(12-10-16)24-21(25)15-19(22(24)26)18-7-3-4-8-20(18)23-13-5-2-6-14-23/h8-12,18-19H,2-7,13-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyPHLHBPIOWMXUBQ-OALUTQOASA-O
MW353.49 g/mol
LogP2.63
Rot. Bonds3

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

(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione (PubChem CID 7455728) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
PubChem CID7455728
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O2/c1-16-9-11-17(12-10-16)24-21(25)15-19(22(24)26)18-7-3-4-8-20(18)23-13-5-2-6-14-23/h8-12,18-19H,2-7,13-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyPHLHBPIOWMXUBQ-OALUTQOASA-O
XLogP2.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-phenyl-3-[(1R)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455717
(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7223208
(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 7455700
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
(3R)-1-benzyl-3-[(1R)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455616
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7448616
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
2-chloro-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 91691056

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione (CID 7455728) is (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@@H]([C@@H]3CCCC=C3[NH+]3CCCCC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
The InChIKey is PHLHBPIOWMXUBQ-OALUTQOASA-O. The full InChI is InChI=1S/C22H28N2O2/c1-16-9-11-17(12-10-16)24-21(25)15-19(22(24)26)18-7-3-4-8-20(18)23-13-5-2-6-14-23/h8-12,18-19H,2-7,13-15H2,1H3/p+1/t18-,19-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione has a molecular weight of 353.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-3-[(1S)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7455728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).