ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate

C19H15N3O2 — CID 10591570

IUPACethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccccn3c2c(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O2/c1-2-24-19(23)15-12-14-18(22-11-7-6-10-16(22)20-14)17(21-15)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyVYMPNDPRGHIVCA-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.73
Rot. Bonds3

About ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate

ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate (PubChem CID 10591570) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate
PubChem CID10591570
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Nameethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccccn3c2c(-c2ccccc2)n1
InChIInChI=1S/C19H15N3O2/c1-2-24-19(23)15-12-14-18(22-11-7-6-10-16(22)20-14)17(21-15)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyVYMPNDPRGHIVCA-UHFFFAOYSA-N
XLogP3.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate with MolForge

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Related Compounds

2-(2-ethoxycarbonylimidazo[1,2-a]pyridin-3-yl)acetic acid
CID 134969291
ethyl 2-(4-hydroxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 21280357
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
ethyl (2S)-2-fluoro-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)sulfanylacetate
CID 155935522
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 2-(3-methylanilino)-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 138982849
ethyl 2-phenylimidazo[1,2-b]pyridazine-3-carboxylate
CID 14743338
ethyl 14-phenyl-4-thia-1,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-12-carboxylate
CID 19012254
ethyl 2-phenylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 137355302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate (CID 10591570) is ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate is CCOC(=O)c1cc2nc3ccccn3c2c(-c2ccccc2)n1.
What is the InChIKey of ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate?
The InChIKey is VYMPNDPRGHIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-2-24-19(23)15-12-14-18(22-11-7-6-10-16(22)20-14)17(21-15)13-8-4-3-5-9-13/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate?
ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 10591570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).