benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C25H26N2O2 — CID 171968072

IUPACbenzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1cc(C#N)cc(C)c1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O2/c1-17-11-20(15-26)12-18(2)24(17)21-13-22-9-6-10-23(14-21)27(22)25(28)29-16-19-7-4-3-5-8-19/h3-5,7-8,11-13,22-23H,6,9-10,14,16H2,1-2H3
InChIKeySAOPRJDKBZKMNL-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.52
Rot. Bonds3

About benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968072) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171968072
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namebenzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1cc(C#N)cc(C)c1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O2/c1-17-11-20(15-26)12-18(2)24(17)21-13-22-9-6-10-23(14-21)27(22)25(28)29-16-19-7-4-3-5-8-19/h3-5,7-8,11-13,22-23H,6,9-10,14,16H2,1-2H3
InChIKeySAOPRJDKBZKMNL-UHFFFAOYSA-N
XLogP5.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
tert-butyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970394
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969219
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969438
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968072) is benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1cc(C#N)cc(C)c1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is SAOPRJDKBZKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-17-11-20(15-26)12-18(2)24(17)21-13-22-9-6-10-23(14-21)27(22)25(28)29-16-19-7-4-3-5-8-19/h3-5,7-8,11-13,22-23H,6,9-10,14,16H2,1-2H3.
What are the key properties of benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).