methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C18H15N5O3 — CID 66504977

IUPACmethyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCc1ccccc1-n1ccc2c(nnc3c(C(=O)OC)cnn32)c1=O
InChIInChI=1S/C18H15N5O3/c1-3-11-6-4-5-7-13(11)22-9-8-14-15(17(22)24)20-21-16-12(18(25)26-2)10-19-23(14)16/h4-10H,3H2,1-2H3
InChIKeyUEBFMWQMHFOXMR-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.78
Rot. Bonds3

About methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66504977) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66504977
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Namemethyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCc1ccccc1-n1ccc2c(nnc3c(C(=O)OC)cnn32)c1=O
InChIInChI=1S/C18H15N5O3/c1-3-11-6-4-5-7-13(11)22-9-8-14-15(17(22)24)20-21-16-12(18(25)26-2)10-19-23(14)16/h4-10H,3H2,1-2H3
InChIKeyUEBFMWQMHFOXMR-UHFFFAOYSA-N
XLogP1.78
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Related Compounds

methyl 11-(2-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505087
methyl 11-(4-bromophenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504991
methyl 11-(3-chloro-4-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505073
methyl 11-(3-chloro-4-fluorophenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505081
ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505004
ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505386
methyl 5-amino-1-(2-ethylphenyl)pyrazole-4-carboxylate
CID 82365421
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
4-ethyl-11-(2-hydroxyphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56921510
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200
11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 29139968
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
CID 25252136

Frequently Asked Questions

What is the IUPAC name of methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66504977) is methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is CCc1ccccc1-n1ccc2c(nnc3c(C(=O)OC)cnn32)c1=O.
What is the InChIKey of methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is UEBFMWQMHFOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-3-11-6-4-5-7-13(11)22-9-8-14-15(17(22)24)20-21-16-12(18(25)26-2)10-19-23(14)16/h4-10H,3H2,1-2H3.
What are the key properties of methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66504977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).