9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate

C20H24N2O4 — CID 102037936

IUPAC9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate
SMILESCCOC(=O)c1[nH]cc2c1C1CCC2c2c1c[nH]c2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O4/c1-5-25-18(23)16-14-10-6-7-11(12(14)8-21-16)15-13(10)9-22-17(15)19(24)26-20(2,3)4/h8-11,21-22H,5-7H2,1-4H3
InChIKeyLPIIQMIPCKEDTF-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.85
Rot. Bonds3

About 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate

9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate (PubChem CID 102037936) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate
PubChem CID102037936
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate
SMILESCCOC(=O)c1[nH]cc2c1C1CCC2c2c1c[nH]c2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O4/c1-5-25-18(23)16-14-10-6-7-11(12(14)8-21-16)15-13(10)9-22-17(15)19(24)26-20(2,3)4/h8-11,21-22H,5-7H2,1-4H3
InChIKeyLPIIQMIPCKEDTF-UHFFFAOYSA-N
XLogP3.85
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate (CID 102037936) is 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate is CCOC(=O)c1[nH]cc2c1C1CCC2c2c1c[nH]c2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate?
The InChIKey is LPIIQMIPCKEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-25-18(23)16-14-10-6-7-11(12(14)8-21-16)15-13(10)9-22-17(15)19(24)26-20(2,3)4/h8-11,21-22H,5-7H2,1-4H3.
What are the key properties of 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate?
9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate is sourced from PubChem (CID 102037936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).