[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate

C24H17N3O6 — CID 68708423

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cncc2ccccc12
InChIInChI=1S/C24H17N3O6/c28-20-10-9-19(27-21(29)16-7-3-4-8-17(16)22(27)30)23(31)26(20)13-33-24(32)18-12-25-11-14-5-1-2-6-15(14)18/h1-8,11-12,19H,9-10,13H2
InChIKeyWAZCCQATHYULJA-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.16
Rot. Bonds4

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate (PubChem CID 68708423) has the molecular formula C24H17N3O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate
PubChem CID68708423
Molecular FormulaC24H17N3O6
Molecular Weight443.42 g/mol
Exact Mass443.11
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cncc2ccccc12
InChIInChI=1S/C24H17N3O6/c28-20-10-9-19(27-21(29)16-7-3-4-8-17(16)22(27)30)23(31)26(20)13-33-24(32)18-12-25-11-14-5-1-2-6-15(14)18/h1-8,11-12,19H,9-10,13H2
InChIKeyWAZCCQATHYULJA-UHFFFAOYSA-N
XLogP2.16
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
benzyl 2-[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidin-2-yl]acetate
CID 54585456
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-2-carboxylate
CID 57394497
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
2-[3-(4-Fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69247753
[1-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl] isoquinoline-4-carboxylate
CID 176049982
Methyl 1-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethyl)indole-3-carboxylate
CID 951838
methyl (1R)-1-(1-ethoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
CID 162401272
ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
CID 162401277
methyl 1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
CID 162401303

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate (CID 68708423) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate is O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cncc2ccccc12.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate?
The InChIKey is WAZCCQATHYULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6/c28-20-10-9-19(27-21(29)16-7-3-4-8-17(16)22(27)30)23(31)26(20)13-33-24(32)18-12-25-11-14-5-1-2-6-15(14)18/h1-8,11-12,19H,9-10,13H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate has a molecular weight of 443.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl isoquinoline-4-carboxylate is sourced from PubChem (CID 68708423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).