diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate

C26H26N2O5 — CID 102432947

IUPACdiethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C[C@@H]([C@H]3c4ccccc4/C(=C/C(=O)c4ccccc4)[C@H]32)N1C(=O)OCC
InChIInChI=1S/C26H26N2O5/c1-3-32-25(30)27-20-15-21(28(27)26(31)33-4-2)24-19(14-22(29)16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(20)24/h5-14,20-21,23-24H,3-4,15H2,1-2H3/b19-14-/t20-,21+,23+,24-/m0/s1
InChIKeyAUWFTKSHLHQKIT-CKIJQPORSA-N
MW446.50 g/mol
LogP4.65
Rot. Bonds4

About diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate

diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate (PubChem CID 102432947) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
PubChem CID102432947
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namediethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C[C@@H]([C@H]3c4ccccc4/C(=C/C(=O)c4ccccc4)[C@H]32)N1C(=O)OCC
InChIInChI=1S/C26H26N2O5/c1-3-32-25(30)27-20-15-21(28(27)26(31)33-4-2)24-19(14-22(29)16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(20)24/h5-14,20-21,23-24H,3-4,15H2,1-2H3/b19-14-/t20-,21+,23+,24-/m0/s1
InChIKeyAUWFTKSHLHQKIT-CKIJQPORSA-N
XLogP4.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate with MolForge

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Related Compounds

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CID 102432938
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The IUPAC name of diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate (CID 102432947) is diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate is CCOC(=O)N1[C@@H]2C[C@@H]([C@H]3c4ccccc4/C(=C/C(=O)c4ccccc4)[C@H]32)N1C(=O)OCC.
What is the InChIKey of diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
The InChIKey is AUWFTKSHLHQKIT-CKIJQPORSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-32-25(30)27-20-15-21(28(27)26(31)33-4-2)24-19(14-22(29)16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(20)24/h5-14,20-21,23-24H,3-4,15H2,1-2H3/b19-14-/t20-,21+,23+,24-/m0/s1.
What are the key properties of diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate?
diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,9E,10S,11R)-9-phenacylidene-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate is sourced from PubChem (CID 102432947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).