dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate

C27H27NO5 — CID 171976226

IUPACdimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)C2N(C3CCCCC3)C12C(=O)OC
InChIInChI=1S/C27H27NO5/c1-32-25(30)22-21(17-11-5-3-6-12-17)19-15-9-10-16-20(19)23(29)24-27(22,26(31)33-2)28(24)18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14H2,1-2H3
InChIKeyDBSWWWOYFGSRDG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.79
Rot. Bonds4

About dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate

dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate (PubChem CID 171976226) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate
PubChem CID171976226
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namedimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)C2N(C3CCCCC3)C12C(=O)OC
InChIInChI=1S/C27H27NO5/c1-32-25(30)22-21(17-11-5-3-6-12-17)19-15-9-10-16-20(19)23(29)24-27(22,26(31)33-2)28(24)18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14H2,1-2H3
InChIKeyDBSWWWOYFGSRDG-UHFFFAOYSA-N
XLogP3.79
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate?
The IUPAC name of dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate (CID 171976226) is dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate?
The canonical SMILES for dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate is COC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)C2N(C3CCCCC3)C12C(=O)OC.
What is the InChIKey of dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate?
The InChIKey is DBSWWWOYFGSRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-32-25(30)22-21(17-11-5-3-6-12-17)19-15-9-10-16-20(19)23(29)24-27(22,26(31)33-2)28(24)18-13-7-4-8-14-18/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14H2,1-2H3.
What are the key properties of dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate?
dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate is sourced from PubChem (CID 171976226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).