dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate

C27H24N2O4 — CID 15832213

IUPACdimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C(c4ccccc4)=NN(c4ccccc4)C3C21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3
InChIKeyVDMWKUGXRAHBSR-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.60
Rot. Bonds4

About dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate

dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate (PubChem CID 15832213) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
PubChem CID15832213
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namedimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C(c4ccccc4)=NN(c4ccccc4)C3C21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3
InChIKeyVDMWKUGXRAHBSR-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate (CID 15832213) is dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C(c4ccccc4)=NN(c4ccccc4)C3C21.
What is the InChIKey of dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The InChIKey is VDMWKUGXRAHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3.
What are the key properties of dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
dimethyl 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-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 4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate is sourced from PubChem (CID 15832213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).