dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate

C27H24N2O4 — CID 100930758

IUPACdimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1C(c3ccccc3)=NN(c3ccccc3)C21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-19-17-13-14-18(17)20(22(21)27(31)33-2)25-23(19)24(15-9-5-3-6-10-15)28-29(25)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3
InChIKeyUKMZZANKPGDPBK-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-12,13-dicarboxylate

dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate (PubChem CID 100930758) 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-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate
PubChem CID100930758
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-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1C(c3ccccc3)=NN(c3ccccc3)C21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-19-17-13-14-18(17)20(22(21)27(31)33-2)25-23(19)24(15-9-5-3-6-10-15)28-29(25)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3
InChIKeyUKMZZANKPGDPBK-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 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate?
The IUPAC name of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate (CID 100930758) is dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-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-12,13-dicarboxylate?
The canonical SMILES for dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1C(c3ccccc3)=NN(c3ccccc3)C21.
What is the InChIKey of dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-dicarboxylate?
The InChIKey is UKMZZANKPGDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-32-26(30)21-19-17-13-14-18(17)20(22(21)27(31)33-2)25-23(19)24(15-9-5-3-6-10-15)28-29(25)16-11-7-4-8-12-16/h3-14,17-20,23,25H,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-12,13-dicarboxylate?
dimethyl 3,5-diphenyl-3,4-diazatetracyclo[5.4.2.02,6.08,11]trideca-4,9,12-triene-12,13-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-12,13-dicarboxylate is sourced from PubChem (CID 100930758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).