3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 147938399

IUPAC3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN[C@@H]1CC=CC[C@H]1N(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O3/c1-22-16-5-3-4-6-17(16)24(2)14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)23-20(18)27/h3-4,7-8,11,16-18,22H,5-6,9-10,12H2,1-2H3,(H,23,26,27)/t16-,17-,18?/m1/s1
InChIKeyILGGZQNITKUTHD-OWZOALSMSA-N
MW382.46 g/mol
LogP1.19
Rot. Bonds4

About 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 147938399) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID147938399
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN[C@@H]1CC=CC[C@H]1N(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O3/c1-22-16-5-3-4-6-17(16)24(2)14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)23-20(18)27/h3-4,7-8,11,16-18,22H,5-6,9-10,12H2,1-2H3,(H,23,26,27)/t16-,17-,18?/m1/s1
InChIKeyILGGZQNITKUTHD-OWZOALSMSA-N
XLogP1.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[methyl-[2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296247
3-[6-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151505087
3-[6-[methyl(pyrrolidin-3-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174206747
2-(2-imino-6-oxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]-3H-isoindol-1-one
CID 174095454
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate
CID 169029217
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
CID 166426847
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177161115
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 147938399) is 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN[C@@H]1CC=CC[C@H]1N(C)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ILGGZQNITKUTHD-OWZOALSMSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-16-5-3-4-6-17(16)24(2)14-7-8-15-13(11-14)12-25(21(15)28)18-9-10-19(26)23-20(18)27/h3-4,7-8,11,16-18,22H,5-6,9-10,12H2,1-2H3,(H,23,26,27)/t16-,17-,18?/m1/s1.
What are the key properties of 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 147938399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).