3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 150009836

IUPAC3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN[C@@H]1CCCC[C@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O3/c1-2-22-16-5-3-4-6-17(16)23-14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)24-20(18)27/h7-8,11,16-18,22-23H,2-6,9-10,12H2,1H3,(H,24,26,27)/t16-,17-,18?/m1/s1
InChIKeyDDATULQPTHGNEF-OWZOALSMSA-N
MW384.48 g/mol
LogP1.78
Rot. Bonds5

About 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 150009836) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID150009836
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN[C@@H]1CCCC[C@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O3/c1-2-22-16-5-3-4-6-17(16)23-14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)24-20(18)27/h7-8,11,16-18,22-23H,2-6,9-10,12H2,1H3,(H,24,26,27)/t16-,17-,18?/m1/s1
InChIKeyDDATULQPTHGNEF-OWZOALSMSA-N
XLogP1.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-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-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
CID 160512500
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
N-ethylcyclopentanamine;3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;thiohypoiodous acid
CID 153392033
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]piperidine-1-carboxylate
CID 175128308
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938673
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylpropane-1-sulfonamide
CID 167779417

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 150009836) is 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN[C@@H]1CCCC[C@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DDATULQPTHGNEF-OWZOALSMSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-22-16-5-3-4-6-17(16)23-14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)24-20(18)27/h7-8,11,16-18,22-23H,2-6,9-10,12H2,1H3,(H,24,26,27)/t16-,17-,18?/m1/s1.
What are the key properties of 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 150009836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).