3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

C20H26N4O5 — CID 160512500

IUPAC3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
SMILESN[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=CO
InChIInChI=1S/C19H24N4O3.CH2O2/c20-14-3-1-2-4-15(14)21-12-5-6-13-11(9-12)10-23(19(13)26)16-7-8-17(24)22-18(16)25;2-1-3/h5-6,9,14-16,21H,1-4,7-8,10,20H2,(H,22,24,25);1H,(H,2,3)/t14-,15-,16?;/m0./s1
InChIKeyQTFOGZAVXCKZLB-OLMZZTMISA-N
MW402.45 g/mol
LogP0.83
Rot. Bonds3

About 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (PubChem CID 160512500) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.

Molecular Properties

Compound Name3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
PubChem CID160512500
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
SMILESN[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=CO
InChIInChI=1S/C19H24N4O3.CH2O2/c20-14-3-1-2-4-15(14)21-12-5-6-13-11(9-12)10-23(19(13)26)16-7-8-17(24)22-18(16)25;2-1-3/h5-6,9,14-16,21H,1-4,7-8,10,20H2,(H,22,24,25);1H,(H,2,3)/t14-,15-,16?;/m0./s1
InChIKeyQTFOGZAVXCKZLB-OLMZZTMISA-N
XLogP0.83
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(2-aminocyclopentyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296265
3-[3-oxo-6-[[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150749033
3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150009836
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
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
2-(4-aminocyclohexyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 175806262
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
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
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
CID 171088427

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The IUPAC name of 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (CID 160512500) is 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.
What is the SMILES notation for 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The canonical SMILES for 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is N[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=CO.
What is the InChIKey of 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The InChIKey is QTFOGZAVXCKZLB-OLMZZTMISA-N. The full InChI is InChI=1S/C19H24N4O3.CH2O2/c20-14-3-1-2-4-15(14)21-12-5-6-13-11(9-12)10-23(19(13)26)16-7-8-17(24)22-18(16)25;2-1-3/h5-6,9,14-16,21H,1-4,7-8,10,20H2,(H,22,24,25);1H,(H,2,3)/t14-,15-,16?;/m0./s1.
What are the key properties of 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid has a molecular weight of 402.45 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,2S)-2-aminocyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is sourced from PubChem (CID 160512500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).