(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide

C22H19N3O4 — CID 171088427

IUPAC(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H19N3O4/c26-19(10-6-14-4-2-1-3-5-14)23-16-7-8-17-15(12-16)13-25(22(17)29)18-9-11-20(27)24-21(18)28/h1-8,10,12,18H,9,11,13H2,(H,23,26)(H,24,27,28)/b10-6+
InChIKeyVWGBLNAJOOBMEC-UXBLZVDNSA-N
MW389.41 g/mol
LogP2.10
Rot. Bonds4

About (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide

(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide (PubChem CID 171088427) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
PubChem CID171088427
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H19N3O4/c26-19(10-6-14-4-2-1-3-5-14)23-16-7-8-17-15(12-16)13-25(22(17)29)18-9-11-20(27)24-21(18)28/h1-8,10,12,18H,9,11,13H2,(H,23,26)(H,24,27,28)/b10-6+
InChIKeyVWGBLNAJOOBMEC-UXBLZVDNSA-N
XLogP2.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine-3-carboxamide
CID 177187974
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenoxybenzamide
CID 171088472
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
CID 166426847
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylmorpholine-4-carboxamide
CID 166426751
2-(4-aminocyclohexyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 175806262
N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 176766770
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(1H-indol-2-yl)acetamide
CID 177188173
(2R)-N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 175968705
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-1-phenylimidazole-4-carboxamide
CID 170628932
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperidine-1-carboxamide
CID 176766864

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide (CID 171088427) is (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is VWGBLNAJOOBMEC-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-19(10-6-14-4-2-1-3-5-14)23-16-7-8-17-15(12-16)13-25(22(17)29)18-9-11-20(27)24-21(18)28/h1-8,10,12,18H,9,11,13H2,(H,23,26)(H,24,27,28)/b10-6+.
What are the key properties of (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide?
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 389.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).