ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C18H15N3O2 — CID 135914631

IUPACethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(-c4ccccc4)nc23)[nH]1
InChIInChI=1S/C18H15N3O2/c1-2-23-18(22)15-10-13-14(19-15)8-9-21-11-16(20-17(13)21)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3
InChIKeyIHJOMUVFRXPMCB-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.66
Rot. Bonds3

About ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914631) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914631
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Nameethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(-c4ccccc4)nc23)[nH]1
InChIInChI=1S/C18H15N3O2/c1-2-23-18(22)15-10-13-14(19-15)8-9-21-11-16(20-17(13)21)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3
InChIKeyIHJOMUVFRXPMCB-UHFFFAOYSA-N
XLogP3.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914631) is ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(-c4ccccc4)nc23)[nH]1.
What is the InChIKey of ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is IHJOMUVFRXPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-23-18(22)15-10-13-14(19-15)8-9-21-11-16(20-17(13)21)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 305.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135914631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).