tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate

C22H19NO8 — CID 15162104

IUPACtetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate
SMILESCOC(=O)C1=C2C=Cc3cccc4c3N2C(C(=O)OC)(C4)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H19NO8/c1-28-18(24)14-13-9-8-11-6-5-7-12-10-22(21(27)31-4,23(13)17(11)12)16(20(26)30-3)15(14)19(25)29-2/h5-9H,10H2,1-4H3
InChIKeyNJGPUCDLLVWJSX-UHFFFAOYSA-N
MW425.39 g/mol
LogP1.07
Rot. Bonds4

About tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate

tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate (PubChem CID 15162104) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate
PubChem CID15162104
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Nametetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate
SMILESCOC(=O)C1=C2C=Cc3cccc4c3N2C(C(=O)OC)(C4)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H19NO8/c1-28-18(24)14-13-9-8-11-6-5-7-12-10-22(21(27)31-4,23(13)17(11)12)16(20(26)30-3)15(14)19(25)29-2/h5-9H,10H2,1-4H3
InChIKeyNJGPUCDLLVWJSX-UHFFFAOYSA-N
XLogP1.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate?
The IUPAC name of tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate (CID 15162104) is tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate.
What is the SMILES notation for tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate?
The canonical SMILES for tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate is COC(=O)C1=C2C=Cc3cccc4c3N2C(C(=O)OC)(C4)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate?
The InChIKey is NJGPUCDLLVWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO8/c1-28-18(24)14-13-9-8-11-6-5-7-12-10-22(21(27)31-4,23(13)17(11)12)16(20(26)30-3)15(14)19(25)29-2/h5-9H,10H2,1-4H3.
What are the key properties of tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate?
tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate has a molecular weight of 425.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 13-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10-hexaene-9,10,11,12-tetracarboxylate is sourced from PubChem (CID 15162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).