dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate

C18H12N2O4 — CID 42639041

IUPACdimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C18H12N2O4/c1-23-17(21)15-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)16(20-19-15)18(22)24-2/h3-8H,1-2H3
InChIKeyOMLRZMSHKGROSV-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.85
Rot. Bonds2

About dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate

dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate (PubChem CID 42639041) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate
PubChem CID42639041
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Namedimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C18H12N2O4/c1-23-17(21)15-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)16(20-19-15)18(22)24-2/h3-8H,1-2H3
InChIKeyOMLRZMSHKGROSV-UHFFFAOYSA-N
XLogP2.85
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_Da(2)', 'substructure': 'N/A'}

Analyze dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate?
The IUPAC name of dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate (CID 42639041) is dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate.
What is the SMILES notation for dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate?
The canonical SMILES for dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate is COC(=O)c1nnc(C(=O)OC)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate?
The InChIKey is OMLRZMSHKGROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-23-17(21)15-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)16(20-19-15)18(22)24-2/h3-8H,1-2H3.
What are the key properties of dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate?
dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate is sourced from PubChem (CID 42639041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).