3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C37H45N7O6 — CID 161477163

IUPAC3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CCCCC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(NC4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23N3O3.C18H22N4O3/c23-17-9-8-16(18(24)21-17)22-11-12-10-14(6-7-15(12)19(22)25)20-13-4-2-1-3-5-13;23-16-4-3-15(17(24)21-16)22-10-11-9-13(1-2-14(11)18(22)25)20-12-5-7-19-8-6-12/h6-7,10,13,16,20H,1-5,8-9,11H2,(H,21,23,24);1-2,9,12,15,19-20H,3-8,10H2,(H,21,23,24)
InChIKeyWDWDUTBJKYUDMR-UHFFFAOYSA-N
MW683.81 g/mol
LogP2.80
Rot. Bonds6

About 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 161477163) has the molecular formula C37H45N7O6 and a molecular weight of 683.81 g/mol. Its IUPAC name is 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID161477163
Molecular FormulaC37H45N7O6
Molecular Weight683.81 g/mol
Exact Mass683.34
IUPAC Name3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CCCCC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(NC4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23N3O3.C18H22N4O3/c23-17-9-8-16(18(24)21-17)22-11-12-10-14(6-7-15(12)19(22)25)20-13-4-2-1-3-5-13;23-16-4-3-15(17(24)21-16)22-10-11-9-13(1-2-14(11)18(22)25)20-12-5-7-19-8-6-12/h6-7,10,13,16,20H,1-5,8-9,11H2,(H,21,23,24);1-2,9,12,15,19-20H,3-8,10H2,(H,21,23,24)
InChIKeyWDWDUTBJKYUDMR-UHFFFAOYSA-N
XLogP2.80
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.81
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-6-[[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150749033
3-[6-[(2-aminocyclopentyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296265
3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150009836
3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
CID 160512500
3-[3-oxo-6-(3-piperidin-4-ylpropylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146526560
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]piperidine-1-carboxylate
CID 175128308

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 161477163) is 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NC4CCCCC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(NC4CCNCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WDWDUTBJKYUDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C18H22N4O3/c23-17-9-8-16(18(24)21-17)22-11-12-10-14(6-7-15(12)19(22)25)20-13-4-2-1-3-5-13;23-16-4-3-15(17(24)21-16)22-10-11-9-13(1-2-14(11)18(22)25)20-12-5-7-19-8-6-12/h6-7,10,13,16,20H,1-5,8-9,11H2,(H,21,23,24);1-2,9,12,15,19-20H,3-8,10H2,(H,21,23,24).
What are the key properties of 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 683.81 g/mol, XLogP of 2.80, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 161477163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).