2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione

C26H20N4O5 — CID 138557040

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESC#Cc1cnn(Cc2ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c1
InChIInChI=1S/C26H20N4O5/c1-2-16-12-27-29(13-16)14-17-6-8-18(9-7-17)15-35-21-5-3-4-19-23(21)26(34)30(25(19)33)20-10-11-22(31)28-24(20)32/h1,3-9,12-13,20H,10-11,14-15H2,(H,28,31,32)
InChIKeyMBCOSSMIUFJQNP-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.89
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 138557040) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID138557040
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESC#Cc1cnn(Cc2ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c1
InChIInChI=1S/C26H20N4O5/c1-2-16-12-27-29(13-16)14-17-6-8-18(9-7-17)15-35-21-5-3-4-19-23(21)26(34)30(25(19)33)20-10-11-22(31)28-24(20)32/h1,3-9,12-13,20H,10-11,14-15H2,(H,28,31,32)
InChIKeyMBCOSSMIUFJQNP-UHFFFAOYSA-N
XLogP1.89
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-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

2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
CID 138710774
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563279
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563278
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
CID 134352509
4-[[4-[[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139431561
4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71066885
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 147119845
4-[[4-[[2-(1,1-difluoropropyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 123860449
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 67334112
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione (CID 138557040) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione is C#Cc1cnn(Cc2ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is MBCOSSMIUFJQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-2-16-12-27-29(13-16)14-17-6-8-18(9-7-17)15-35-21-5-3-4-19-23(21)26(34)30(25(19)33)20-10-11-22(31)28-24(20)32/h1,3-9,12-13,20H,10-11,14-15H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 468.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethynylpyrazol-1-yl)methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 138557040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).