diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate

C19H16N4O6 — CID 136726703

IUPACdiethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate
SMILESCCOC(=O)c1c(O)c(C(=O)OCC)c2nc3[nH]c4ccccc4nc3n2c1=O
InChIInChI=1S/C19H16N4O6/c1-3-28-18(26)11-13(24)12(19(27)29-4-2)17(25)23-15(11)22-14-16(23)21-10-8-6-5-7-9(10)20-14/h5-8,24H,3-4H2,1-2H3,(H,20,22)
InChIKeySCBIVAQATPSEBE-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.78
Rot. Bonds4

About diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate

diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate (PubChem CID 136726703) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate.

Molecular Properties

Compound Namediethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate
PubChem CID136726703
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Namediethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate
SMILESCCOC(=O)c1c(O)c(C(=O)OCC)c2nc3[nH]c4ccccc4nc3n2c1=O
InChIInChI=1S/C19H16N4O6/c1-3-28-18(26)11-13(24)12(19(27)29-4-2)17(25)23-15(11)22-14-16(23)21-10-8-6-5-7-9(10)20-14/h5-8,24H,3-4H2,1-2H3,(H,20,22)
InChIKeySCBIVAQATPSEBE-UHFFFAOYSA-N
XLogP1.78
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate?
The IUPAC name of diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate (CID 136726703) is diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate.
What is the SMILES notation for diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate?
The canonical SMILES for diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate is CCOC(=O)c1c(O)c(C(=O)OCC)c2nc3[nH]c4ccccc4nc3n2c1=O.
What is the InChIKey of diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate?
The InChIKey is SCBIVAQATPSEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-3-28-18(26)11-13(24)12(19(27)29-4-2)17(25)23-15(11)22-14-16(23)21-10-8-6-5-7-9(10)20-14/h5-8,24H,3-4H2,1-2H3,(H,20,22).
What are the key properties of diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate?
diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate has a molecular weight of 396.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 14-hydroxy-12-oxo-2,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3,5,7,9,13,15-heptaene-13,15-dicarboxylate is sourced from PubChem (CID 136726703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).