dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate

C27H24N2O4 — CID 100930761

IUPACdimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate
SMILESCOC(=O)C12C(c3ccccc3)=NN(c3ccccc3)C1(C(=O)OC)C1C=CC2C2C=CC21
InChIInChI=1S/C27H24N2O4/c1-32-24(30)26-21-15-16-22(20-14-13-19(20)21)27(26,25(31)33-2)29(18-11-7-4-8-12-18)28-23(26)17-9-5-3-6-10-17/h3-16,19-22H,1-2H3
InChIKeyYHEUJWBARSRHAG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.60
Rot. Bonds4

About dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate

dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate (PubChem CID 100930761) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate
PubChem CID100930761
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namedimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate
SMILESCOC(=O)C12C(c3ccccc3)=NN(c3ccccc3)C1(C(=O)OC)C1C=CC2C2C=CC21
InChIInChI=1S/C27H24N2O4/c1-32-24(30)26-21-15-16-22(20-14-13-19(20)21)27(26,25(31)33-2)29(18-11-7-4-8-12-18)28-23(26)17-9-5-3-6-10-17/h3-16,19-22H,1-2H3
InChIKeyYHEUJWBARSRHAG-UHFFFAOYSA-N
XLogP3.60
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 3288617
CID 3288617
CID 162409460
CID 162409460
CID 7071906
CID 7071906
CID 21766356
CID 21766356
CID 169801450
CID 169801450
CID 3871060
CID 3871060
CID 7071907
CID 7071907
CID 7071908
CID 7071908
CID 7071909
CID 7071909
CID 9430155
CID 9430155
CID 14088747
CID 14088747
CID 21766354
CID 21766354

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate?
The IUPAC name of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate (CID 100930761) is dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate?
The canonical SMILES for dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate is COC(=O)C12C(c3ccccc3)=NN(c3ccccc3)C1(C(=O)OC)C1C=CC2C2C=CC21.
What is the InChIKey of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate?
The InChIKey is YHEUJWBARSRHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-32-24(30)26-21-15-16-22(20-14-13-19(20)21)27(26,25(31)33-2)29(18-11-7-4-8-12-18)28-23(26)17-9-5-3-6-10-17/h3-16,19-22H,1-2H3.
What are the key properties of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate?
dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-2,6-dicarboxylate is sourced from PubChem (CID 100930761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).