ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate

C18H14N4O2 — CID 162663177

IUPACethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)13-7-5-12(6-8-13)14-10-20-17-15-4-3-9-19-16(15)21-22(17)11-14/h3-11H,2H2,1H3
InChIKeyBJGUNPHAGGXHRU-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.12
Rot. Bonds3

About ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate

ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate (PubChem CID 162663177) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
PubChem CID162663177
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Nameethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)13-7-5-12(6-8-13)14-10-20-17-15-4-3-9-19-16(15)21-22(17)11-14/h3-11H,2H2,1H3
InChIKeyBJGUNPHAGGXHRU-UHFFFAOYSA-N
XLogP3.12
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate?
The IUPAC name of ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate (CID 162663177) is ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate?
The canonical SMILES for ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate is CCOC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1.
What is the InChIKey of ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate?
The InChIKey is BJGUNPHAGGXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-2-24-18(23)13-7-5-12(6-8-13)14-10-20-17-15-4-3-9-19-16(15)21-22(17)11-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate?
ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate has a molecular weight of 318.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate is sourced from PubChem (CID 162663177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).