3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N2O3 — CID 167471236

IUPAC3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=C)OC(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-14(27-22(3,4)5)6-7-16-8-9-18-15(2)24(13-17(18)12-16)19-10-11-20(25)23-21(19)26/h8-9,12,19H,1-2,6-7,10-11,13H2,3-5H3,(H,23,25,26)
InChIKeyBWAMUQFLMZDNDH-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.54
Rot. Bonds5

About 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167471236) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167471236
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=C)OC(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-14(27-22(3,4)5)6-7-16-8-9-18-15(2)24(13-17(18)12-16)19-10-11-20(25)23-21(19)26/h8-9,12,19H,1-2,6-7,10-11,13H2,3-5H3,(H,23,25,26)
InChIKeyBWAMUQFLMZDNDH-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-[3-methylidene-6-[2-(1-methylpiperidin-2-yl)ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174200328
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 139456837
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
2,2-difluoro-N-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]propanamide
CID 139457186
3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 152811817
3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146747018
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167471236) is 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(CCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=C)OC(C)(C)C.
What is the InChIKey of 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BWAMUQFLMZDNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(27-22(3,4)5)6-7-16-8-9-18-15(2)24(13-17(18)12-16)19-10-11-20(25)23-21(19)26/h8-9,12,19H,1-2,6-7,10-11,13H2,3-5H3,(H,23,25,26).
What are the key properties of 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167471236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).