diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate

C21H22N2O4 — CID 10713936

IUPACdiethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3
InChIKeyIMGULCKINNGNIT-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.34
Rot. Bonds4

About diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate

diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate (PubChem CID 10713936) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate
PubChem CID10713936
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namediethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3
InChIKeyIMGULCKINNGNIT-UHFFFAOYSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate?
The IUPAC name of diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate (CID 10713936) is diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate.
What is the SMILES notation for diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate?
The canonical SMILES for diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate is CCOC(=O)c1ccc2c(c1)CN1CN2Cc2cc(C(=O)OCC)ccc21.
What is the InChIKey of diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate?
The InChIKey is IMGULCKINNGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3.
What are the key properties of diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate?
diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylate is sourced from PubChem (CID 10713936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).