tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate

C21H21NO8 — CID 101287933

IUPACtetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C(=O)OC)=C(C(=O)OC)C1c1ccccc1N2C
InChIInChI=1S/C21H21NO8/c1-22-11-9-7-6-8-10(11)12-13(18(23)27-2)15(20(25)29-4)17(22)16(21(26)30-5)14(12)19(24)28-3/h6-9,12,17H,1-5H3
InChIKeyVUSBYKXBYAETBG-UHFFFAOYSA-N
MW415.40 g/mol
LogP0.89
Rot. Bonds4

About tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate

tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate (PubChem CID 101287933) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate
PubChem CID101287933
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Nametetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C(=O)OC)=C(C(=O)OC)C1c1ccccc1N2C
InChIInChI=1S/C21H21NO8/c1-22-11-9-7-6-8-10(11)12-13(18(23)27-2)15(20(25)29-4)17(22)16(21(26)30-5)14(12)19(24)28-3/h6-9,12,17H,1-5H3
InChIKeyVUSBYKXBYAETBG-UHFFFAOYSA-N
XLogP0.89
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate?
The IUPAC name of tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate (CID 101287933) is tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate.
What is the SMILES notation for tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate?
The canonical SMILES for tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2C(C(=O)OC)=C(C(=O)OC)C1c1ccccc1N2C.
What is the InChIKey of tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate?
The InChIKey is VUSBYKXBYAETBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-22-11-9-7-6-8-10(11)12-13(18(23)27-2)15(20(25)29-4)17(22)16(21(26)30-5)14(12)19(24)28-3/h6-9,12,17H,1-5H3.
What are the key properties of tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate?
tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate has a molecular weight of 415.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate is sourced from PubChem (CID 101287933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).