dimethyl 2,8-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

C20H16N2O4 — CID 42638863

IUPACdimethyl 2,8-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
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1-c1c(C)ccc3ccc(C)c-2c13
InChIInChI=1S/C20H16N2O4/c1-9-5-7-11-8-6-10(2)13-14(11)12(9)15-16(13)18(20(24)26-4)22-21-17(15)19(23)25-3/h5-8H,1-4H3
InChIKeyYMFNMWQXUJYFIC-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.47
Rot. Bonds2

About dimethyl 2,8-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 2,8-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 42638863) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is dimethyl 2,8-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 2,8-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 CID42638863
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namedimethyl 2,8-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
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1-c1c(C)ccc3ccc(C)c-2c13
InChIInChI=1S/C20H16N2O4/c1-9-5-7-11-8-6-10(2)13-14(11)12(9)15-16(13)18(20(24)26-4)22-21-17(15)19(23)25-3/h5-8H,1-4H3
InChIKeyYMFNMWQXUJYFIC-UHFFFAOYSA-N
XLogP3.47
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2,8-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 2,8-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 2,8-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 42638863) is dimethyl 2,8-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 2,8-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 2,8-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-c1c(C)ccc3ccc(C)c-2c13.
What is the InChIKey of dimethyl 2,8-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 YMFNMWQXUJYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-9-5-7-11-8-6-10(2)13-14(11)12(9)15-16(13)18(20(24)26-4)22-21-17(15)19(23)25-3/h5-8H,1-4H3.
What are the key properties of dimethyl 2,8-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 2,8-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 348.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,8-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 42638863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).