5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride

C20H23ClN4O4 — CID 162331189

IUPAC5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCN(c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC=CC[C@@H]1N.Cl
InChIInChI=1S/C20H22N4O4.ClH/c1-23(15-5-3-2-4-14(15)21)11-6-7-12-13(10-11)20(28)24(19(12)27)16-8-9-17(25)22-18(16)26;/h2-3,6-7,10,14-16H,4-5,8-9,21H2,1H3,(H,22,25,26);1H/t14-,15-,16?;/m0./s1
InChIKeyXKAHGAJWUKVXJV-OLMZZTMISA-N
MW418.88 g/mol
LogP0.99
Rot. Bonds3

About 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride

5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride (PubChem CID 162331189) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
PubChem CID162331189
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCN(c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC=CC[C@@H]1N.Cl
InChIInChI=1S/C20H22N4O4.ClH/c1-23(15-5-3-2-4-14(15)21)11-6-7-12-13(10-11)20(28)24(19(12)27)16-8-9-17(25)22-18(16)26;/h2-3,6-7,10,14-16H,4-5,8-9,21H2,1H3,(H,22,25,26);1H/t14-,15-,16?;/m0./s1
InChIKeyXKAHGAJWUKVXJV-OLMZZTMISA-N
XLogP0.99
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150341091
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
CID 171705598
5-[(3-acetylcyclobutyl)-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170129715
2-(2,6-dioxopiperidin-3-yl)-5-[2-methoxyethyl(methyl)amino]isoindole-1,3-dione
CID 175658480
2-(2,6-dioxopiperidin-3-yl)-5-[[(1R,2R)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]-methylamino]isoindole-1,3-dione
CID 149179120
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(pyridin-2-ylmethyl)amino]isoindole-1,3-dione
CID 175661564
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride (CID 162331189) is 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride is CN(c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC=CC[C@@H]1N.Cl.
What is the InChIKey of 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
The InChIKey is XKAHGAJWUKVXJV-OLMZZTMISA-N. The full InChI is InChI=1S/C20H22N4O4.ClH/c1-23(15-5-3-2-4-14(15)21)11-6-7-12-13(10-11)20(28)24(19(12)27)16-8-9-17(25)22-18(16)26;/h2-3,6-7,10,14-16H,4-5,8-9,21H2,1H3,(H,22,25,26);1H/t14-,15-,16?;/m0./s1.
What are the key properties of 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride?
5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride has a molecular weight of 418.88 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 162331189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).