methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C17H13N5O3 — CID 66504572

IUPACmethyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3cccnc3)ccc12
InChIInChI=1S/C17H13N5O3/c1-10-14(17(24)25-2)15-19-9-12-13(22(15)20-10)5-7-21(16(12)23)11-4-3-6-18-8-11/h3-9H,1-2H3
InChIKeyLJJRZOJSEYGISU-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.52
Rot. Bonds2

About methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66504572) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66504572
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Namemethyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3cccnc3)ccc12
InChIInChI=1S/C17H13N5O3/c1-10-14(17(24)25-2)15-19-9-12-13(22(15)20-10)5-7-21(16(12)23)11-4-3-6-18-8-11/h3-9H,1-2H3
InChIKeyLJJRZOJSEYGISU-UHFFFAOYSA-N
XLogP1.52
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[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-(3-fluorophenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920057
methyl 11-(4-ethoxyphenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920434
methyl 11-hydroxy-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66490336
methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56922247
methyl 4-methyl-10-oxo-11-propyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504635
2-(5-methoxycarbonyl-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
CID 66505754
methyl 4-methyl-10-oxo-11-(1-phenylethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504537
methyl 4-methyl-10-oxo-11-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504562
methyl 4-methyl-11-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504507
methyl 4-methyl-11-(3-morpholin-4-ylpropyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504553
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252292
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66504572) is methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3cccnc3)ccc12.
What is the InChIKey of methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is LJJRZOJSEYGISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-10-14(17(24)25-2)15-19-9-12-13(22(15)20-10)5-7-21(16(12)23)11-4-3-6-18-8-11/h3-9H,1-2H3.
What are the key properties of methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-10-oxo-11-pyridin-3-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66504572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).