diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate

C24H25NO6 — CID 122203040

IUPACdiethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3cc4c(cc3C21)OCO4
InChIInChI=1S/C24H25NO6/c1-3-28-22(26)24(23(27)29-4-2)18-8-6-5-7-16(18)13-25-10-9-15-11-19-20(31-14-30-19)12-17(15)21(24)25/h5-8,11-12,21H,3-4,9-10,13-14H2,1-2H3
InChIKeyROQZIWVMBGUYML-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.89
Rot. Bonds4

About diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate

diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate (PubChem CID 122203040) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
PubChem CID122203040
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namediethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3cc4c(cc3C21)OCO4
InChIInChI=1S/C24H25NO6/c1-3-28-22(26)24(23(27)29-4-2)18-8-6-5-7-16(18)13-25-10-9-15-11-19-20(31-14-30-19)12-17(15)21(24)25/h5-8,11-12,21H,3-4,9-10,13-14H2,1-2H3
InChIKeyROQZIWVMBGUYML-UHFFFAOYSA-N
XLogP2.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate with MolForge

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Related Compounds

5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;hydrochloride
CID 68594764
ethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl)propanoate
CID 70306345
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
CID 71489192
diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate
CID 102498155
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442
1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone
CID 110727547
ethyl 1-amino-3-(1,3-dihydroisoindol-2-yl)cyclopentane-1-carboxylate
CID 79650764
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate
CID 139185766
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935

Frequently Asked Questions

What is the IUPAC name of diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate?
The IUPAC name of diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate (CID 122203040) is diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate.
What is the SMILES notation for diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate?
The canonical SMILES for diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3cc4c(cc3C21)OCO4.
What is the InChIKey of diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate?
The InChIKey is ROQZIWVMBGUYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-28-22(26)24(23(27)29-4-2)18-8-6-5-7-16(18)13-25-10-9-15-11-19-20(31-14-30-19)12-17(15)21(24)25/h5-8,11-12,21H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate?
diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate is sourced from PubChem (CID 122203040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).