3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O3 — CID 167728509

IUPAC3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CCC[C@H](NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H26N4O3/c21-14-5-2-6-15(9-14)22-10-12-3-1-4-13-11-24(20(27)18(12)13)16-7-8-17(25)23-19(16)26/h1,3-4,14-16,22H,2,5-11,21H2,(H,23,25,26)/t14-,15+,16?/m1/s1
InChIKeyCBGOYCURXJNRCN-YSPPHNQVSA-N
MW370.45 g/mol
LogP0.81
Rot. Bonds4

About 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728509) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728509
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CCC[C@H](NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H26N4O3/c21-14-5-2-6-15(9-14)22-10-12-3-1-4-13-11-24(20(27)18(12)13)16-7-8-17(25)23-19(16)26/h1,3-4,14-16,22H,2,5-11,21H2,(H,23,25,26)/t14-,15+,16?/m1/s1
InChIKeyCBGOYCURXJNRCN-YSPPHNQVSA-N
XLogP0.81
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[[(3-aminocyclopentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739245
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714584
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
3-[4-[[[(1S,2R)-2-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715603
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757
3-[4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715974
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714727
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[[(3R,4R)-4-aminooxan-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724798
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728509) is 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CCC[C@H](NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CBGOYCURXJNRCN-YSPPHNQVSA-N. The full InChI is InChI=1S/C20H26N4O3/c21-14-5-2-6-15(9-14)22-10-12-3-1-4-13-11-24(20(27)18(12)13)16-7-8-17(25)23-19(16)26/h1,3-4,14-16,22H,2,5-11,21H2,(H,23,25,26)/t14-,15+,16?/m1/s1.
What are the key properties of 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).