methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate

C12H14N4O3 — CID 145434975

IUPACmethyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate
SMILESCOC(=O)c1cn2nc3c(c2c(=O)n1C)CNCC3
InChIInChI=1S/C12H14N4O3/c1-15-9(12(18)19-2)6-16-10(11(15)17)7-5-13-4-3-8(7)14-16/h6,13H,3-5H2,1-2H3
InChIKeyGXWVMPDPJJQYIL-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.53
Rot. Bonds1

About methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate

methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate (PubChem CID 145434975) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate
PubChem CID145434975
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate
SMILESCOC(=O)c1cn2nc3c(c2c(=O)n1C)CNCC3
InChIInChI=1S/C12H14N4O3/c1-15-9(12(18)19-2)6-16-10(11(15)17)7-5-13-4-3-8(7)14-16/h6,13H,3-5H2,1-2H3
InChIKeyGXWVMPDPJJQYIL-UHFFFAOYSA-N
XLogP-0.53
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate with MolForge

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Related Compounds

methyl 2-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 105482876
methyl 1-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 105462928
4,8,9-triazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene
CID 55264669
3-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
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methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
CID 171784129
methyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxylate;dihydrochloride
CID 154866066
methyl N-(3-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)carbamate
CID 84677665
methyl 2-anilino-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738168
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
2-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 105448944
methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738243
methyl 2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738174

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate?
The IUPAC name of methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate (CID 145434975) is methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate?
The canonical SMILES for methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate is COC(=O)c1cn2nc3c(c2c(=O)n1C)CNCC3.
What is the InChIKey of methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate?
The InChIKey is GXWVMPDPJJQYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-9(12(18)19-2)6-16-10(11(15)17)7-5-13-4-3-8(7)14-16/h6,13H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate?
methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate has a molecular weight of 262.27 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8-triene-5-carboxylate is sourced from PubChem (CID 145434975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).