3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C24H35ClN4O3 — CID 170702131

IUPAC3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC1CCC(CCCCN)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl
InChIInChI=1S/C24H34N4O3.ClH/c1-16-9-12-24(13-10-16,11-2-3-14-25)27-19-6-4-5-17-18(19)15-28(23(17)31)20-7-8-21(29)26-22(20)30;/h4-6,16,20,27H,2-3,7-15,25H2,1H3,(H,26,29,30);1H
InChIKeyNHCAMITXYBURGZ-UHFFFAOYSA-N
MW463.02 g/mol
LogP3.36
Rot. Bonds7

About 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 170702131) has the molecular formula C24H35ClN4O3 and a molecular weight of 463.02 g/mol. Its IUPAC name is 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID170702131
Molecular FormulaC24H35ClN4O3
Molecular Weight463.02 g/mol
Exact Mass462.24
IUPAC Name3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC1CCC(CCCCN)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl
InChIInChI=1S/C24H34N4O3.ClH/c1-16-9-12-24(13-10-16,11-2-3-14-25)27-19-6-4-5-17-18(19)15-28(23(17)31)20-7-8-21(29)26-22(20)30;/h4-6,16,20,27H,2-3,7-15,25H2,1H3,(H,26,29,30);1H
InChIKeyNHCAMITXYBURGZ-UHFFFAOYSA-N
XLogP3.36
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176781305
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
3-[7-(7-aminoheptylsulfinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150367002
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
3-[7-[(5-aminopentan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722576
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid
CID 121439741

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 170702131) is 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is CC1CCC(CCCCN)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.
What is the InChIKey of 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is NHCAMITXYBURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.ClH/c1-16-9-12-24(13-10-16,11-2-3-14-25)27-19-6-4-5-17-18(19)15-28(23(17)31)20-7-8-21(29)26-22(20)30;/h4-6,16,20,27H,2-3,7-15,25H2,1H3,(H,26,29,30);1H.
What are the key properties of 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 463.02 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 170702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).