ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H39N3O2 — CID 154670792

IUPACethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1c2ccc(N3CC(C)(CCC(C)CC)C3)cc2CN1C1CCC(=O)NC1=O.CC
InChIInChI=1S/C24H33N3O2.C2H6/c1-5-16(2)10-11-24(4)14-26(15-24)19-6-7-20-17(3)27(13-18(20)12-19)21-8-9-22(28)25-23(21)29;1-2/h6-7,12,16,21H,3,5,8-11,13-15H2,1-2,4H3,(H,25,28,29);1-2H3
InChIKeyISJBJPUNTHBQLY-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.96
Rot. Bonds6

About ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154670792) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154670792
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Nameethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1c2ccc(N3CC(C)(CCC(C)CC)C3)cc2CN1C1CCC(=O)NC1=O.CC
InChIInChI=1S/C24H33N3O2.C2H6/c1-5-16(2)10-11-24(4)14-26(15-24)19-6-7-20-17(3)27(13-18(20)12-19)21-8-9-22(28)25-23(21)29;1-2/h6-7,12,16,21H,3,5,8-11,13-15H2,1-2,4H3,(H,25,28,29);1-2H3
InChIKeyISJBJPUNTHBQLY-UHFFFAOYSA-N
XLogP4.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
CID 178005351
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(2,7-diazaspiro[3.4]octan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847176
3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 139456837
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154670792) is ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is C=C1c2ccc(N3CC(C)(CCC(C)CC)C3)cc2CN1C1CCC(=O)NC1=O.CC.
What is the InChIKey of ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ISJBJPUNTHBQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.C2H6/c1-5-16(2)10-11-24(4)14-26(15-24)19-6-7-20-17(3)27(13-18(20)12-19)21-8-9-22(28)25-23(21)29;1-2/h6-7,12,16,21H,3,5,8-11,13-15H2,1-2,4H3,(H,25,28,29);1-2H3.
What are the key properties of ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 425.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154670792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).