diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate

C28H29NO5 — CID 139096130

IUPACdiethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2CCO[C@@]23C(C(=O)OCC)=C(c2ccccc2)[C@@]3(C)C1
InChIInChI=1S/C28H29NO5/c1-4-32-25(30)21-18-27(3)22(19-12-8-6-9-13-19)23(26(31)33-5-2)28(27)29(16-17-34-28)24(21)20-14-10-7-11-15-20/h6-15H,4-5,16-18H2,1-3H3/t27-,28-/m1/s1
InChIKeyODMYBVCZLWRDTJ-VSGBNLITSA-N
MW459.54 g/mol
LogP4.43
Rot. Bonds6

About diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate

diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate (PubChem CID 139096130) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate
PubChem CID139096130
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namediethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N2CCO[C@@]23C(C(=O)OCC)=C(c2ccccc2)[C@@]3(C)C1
InChIInChI=1S/C28H29NO5/c1-4-32-25(30)21-18-27(3)22(19-12-8-6-9-13-19)23(26(31)33-5-2)28(27)29(16-17-34-28)24(21)20-14-10-7-11-15-20/h6-15H,4-5,16-18H2,1-3H3/t27-,28-/m1/s1
InChIKeyODMYBVCZLWRDTJ-VSGBNLITSA-N
XLogP4.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate (CID 139096130) is diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)N2CCO[C@@]23C(C(=O)OCC)=C(c2ccccc2)[C@@]3(C)C1.
What is the InChIKey of diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate?
The InChIKey is ODMYBVCZLWRDTJ-VSGBNLITSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-32-25(30)21-18-27(3)22(19-12-8-6-9-13-19)23(26(31)33-5-2)28(27)29(16-17-34-28)24(21)20-14-10-7-11-15-20/h6-15H,4-5,16-18H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate?
diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4R)-4-methyl-3,7-diphenyl-11-oxa-8-azatricyclo[6.3.0.01,4]undeca-2,6-diene-2,6-dicarboxylate is sourced from PubChem (CID 139096130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).