4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate

C18H15N3O8 — CID 175046688

IUPAC4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)ON1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C18H15N3O8/c1-28-13(23)7-8-14(24)29-21-12(22)6-5-11(17(21)26)20-16(25)9-3-2-4-10(19)15(9)18(20)27/h2-4,7-8,11H,5-6,19H2,1H3/b8-7-
InChIKeyZJTWYQMQNZLIKY-FPLPWBNLSA-N
MW401.33 g/mol
LogP-0.43
Rot. Bonds4

About 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate

4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 175046688) has the molecular formula C18H15N3O8 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID175046688
Molecular FormulaC18H15N3O8
Molecular Weight401.33 g/mol
Exact Mass401.09
IUPAC Name4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)ON1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C18H15N3O8/c1-28-13(23)7-8-14(24)29-21-12(22)6-5-11(17(21)26)20-16(25)9-3-2-4-10(19)15(9)18(20)27/h2-4,7-8,11H,5-6,19H2,1H3/b8-7-
InChIKeyZJTWYQMQNZLIKY-FPLPWBNLSA-N
XLogP-0.43
TPSA153.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-(propan-2-ylamino)isoindole-1,3-dione
CID 162432126
4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
CID 170453172

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate (CID 175046688) is 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)ON1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O.
What is the InChIKey of 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is ZJTWYQMQNZLIKY-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H15N3O8/c1-28-13(23)7-8-14(24)29-21-12(22)6-5-11(17(21)26)20-16(25)9-3-2-4-10(19)15(9)18(20)27/h2-4,7-8,11H,5-6,19H2,1H3/b8-7-.
What are the key properties of 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 401.33 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 175046688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).