methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate

C19H20N4O3 — CID 20855174

IUPACmethyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate
SMILESCOC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C19H20N4O3/c1-21-16-8-9-22(11-13-6-4-3-5-7-13)12-15(16)18(24)23-17(21)14(10-20-23)19(25)26-2/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyPQVRMSORXWQSKU-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.38
Rot. Bonds3

About methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate

methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate (PubChem CID 20855174) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate
PubChem CID20855174
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namemethyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate
SMILESCOC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C19H20N4O3/c1-21-16-8-9-22(11-13-6-4-3-5-7-13)12-15(16)18(24)23-17(21)14(10-20-23)19(25)26-2/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyPQVRMSORXWQSKU-UHFFFAOYSA-N
XLogP1.38
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate?
The IUPAC name of methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate (CID 20855174) is methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate?
The canonical SMILES for methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate is COC(=O)c1cnn2c(=O)c3c(n(C)c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate?
The InChIKey is PQVRMSORXWQSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-21-16-8-9-22(11-13-6-4-3-5-7-13)12-15(16)18(24)23-17(21)14(10-20-23)19(25)26-2/h3-7,10H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate?
methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxylate is sourced from PubChem (CID 20855174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).