ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate

C20H18N2O2 — CID 164806552

IUPACethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1-c1ccccc1CCc1ccccc1-2
InChIInChI=1S/C20H18N2O2/c1-2-24-20(23)19-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18(17)21-22-19/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyMLMNETIVQBGWTG-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.02
Rot. Bonds2

About ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate

ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate (PubChem CID 164806552) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
PubChem CID164806552
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Nameethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1-c1ccccc1CCc1ccccc1-2
InChIInChI=1S/C20H18N2O2/c1-2-24-20(23)19-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18(17)21-22-19/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyMLMNETIVQBGWTG-UHFFFAOYSA-N
XLogP4.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate?
The IUPAC name of ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate (CID 164806552) is ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate.
What is the SMILES notation for ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate?
The canonical SMILES for ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate is CCOC(=O)c1[nH]nc2c1-c1ccccc1CCc1ccccc1-2.
What is the InChIKey of ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate?
The InChIKey is MLMNETIVQBGWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-24-20(23)19-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18(17)21-22-19/h3-10H,2,11-12H2,1H3,(H,21,22).
What are the key properties of ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate?
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate is sourced from PubChem (CID 164806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).