tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate

C24H30N4O6 — CID 176561165

IUPACtert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc3c2C2OC2N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C24H30N4O6/c1-24(2,3)34-23(32)27-11-5-10-26(12-13-27)15-7-4-6-14-18(15)19-22(33-19)28(21(14)31)16-8-9-17(29)25-20(16)30/h4,6-7,16,19,22H,5,8-13H2,1-3H3,(H,25,29,30)
InChIKeyMMBIRNXOZINIPA-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate (PubChem CID 176561165) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate
PubChem CID176561165
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Nametert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc3c2C2OC2N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C24H30N4O6/c1-24(2,3)34-23(32)27-11-5-10-26(12-13-27)15-7-4-6-14-18(15)19-22(33-19)28(21(14)31)16-8-9-17(29)25-20(16)30/h4,6-7,16,19,22H,5,8-13H2,1-3H3,(H,25,29,30)
InChIKeyMMBIRNXOZINIPA-UHFFFAOYSA-N
XLogP1.79
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-(1-hydroxy-3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167190475
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidine-1-carboxylate
CID 138467105
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidine-1-carboxylate
CID 163765190
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 151282849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate (CID 176561165) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cccc3c2C2OC2N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is MMBIRNXOZINIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-24(2,3)34-23(32)27-11-5-10-26(12-13-27)15-7-4-6-14-18(15)19-22(33-19)28(21(14)31)16-8-9-17(29)25-20(16)30/h4,6-7,16,19,22H,5,8-13H2,1-3H3,(H,25,29,30).
What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-7-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 176561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).