2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione

C23H31N4O4+ — CID 9246953

IUPAC2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)C1
InChIInChI=1S/C23H30N4O4/c1-16-11-17(2)13-26(12-16)20(28)14-24-7-9-25(10-8-24)21(29)15-27-22(30)18-5-3-4-6-19(18)23(27)31/h3-6,16-17H,7-15H2,1-2H3/p+1/t16-,17+
InChIKeyJHEDNHPFPNURIK-CALCHBBNSA-O
MW427.53 g/mol
LogP-0.49
Rot. Bonds4

About 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 9246953) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID9246953
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC Name2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)C1
InChIInChI=1S/C23H30N4O4/c1-16-11-17(2)13-26(12-16)20(28)14-24-7-9-25(10-8-24)21(29)15-27-22(30)18-5-3-4-6-19(18)23(27)31/h3-6,16-17H,7-15H2,1-2H3/p+1/t16-,17+
InChIKeyJHEDNHPFPNURIK-CALCHBBNSA-O
XLogP-0.49
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-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

2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2386855
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
CID 9246951
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119562529
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
2-[2-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290357
4-fluoro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201614
2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9021784
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 9246953) is 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione is C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)C1.
What is the InChIKey of 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is JHEDNHPFPNURIK-CALCHBBNSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-16-11-17(2)13-26(12-16)20(28)14-24-7-9-25(10-8-24)21(29)15-27-22(30)18-5-3-4-6-19(18)23(27)31/h3-6,16-17H,7-15H2,1-2H3/p+1/t16-,17+.
What are the key properties of 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 427.53 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 9246953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).