methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate

C22H20N2O4 — CID 10762058

IUPACmethyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3ccccc3[C@@]1(C#N)N(C(=O)c1ccccc1)[C@H]2OC
InChIInChI=1S/C22H20N2O4/c1-27-20-16-12-18(21(26)28-2)22(13-23,17-11-7-6-10-15(16)17)24(20)19(25)14-8-4-3-5-9-14/h3-11,16,18,20H,12H2,1-2H3/t16-,18+,20+,22-/m1/s1
InChIKeyCPEFSGFGDCAZLS-DCZASFAJSA-N
MW376.41 g/mol
LogP2.81
Rot. Bonds3

About methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate

methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate (PubChem CID 10762058) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate
PubChem CID10762058
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3ccccc3[C@@]1(C#N)N(C(=O)c1ccccc1)[C@H]2OC
InChIInChI=1S/C22H20N2O4/c1-27-20-16-12-18(21(26)28-2)22(13-23,17-11-7-6-10-15(16)17)24(20)19(25)14-8-4-3-5-9-14/h3-11,16,18,20H,12H2,1-2H3/t16-,18+,20+,22-/m1/s1
InChIKeyCPEFSGFGDCAZLS-DCZASFAJSA-N
XLogP2.81
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (3R,5R,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 50915435

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate?
The IUPAC name of methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate (CID 10762058) is methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate is COC(=O)[C@@H]1C[C@@H]2c3ccccc3[C@@]1(C#N)N(C(=O)c1ccccc1)[C@H]2OC.
What is the InChIKey of methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate?
The InChIKey is CPEFSGFGDCAZLS-DCZASFAJSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-20-16-12-18(21(26)28-2)22(13-23,17-11-7-6-10-15(16)17)24(20)19(25)14-8-4-3-5-9-14/h3-11,16,18,20H,12H2,1-2H3/t16-,18+,20+,22-/m1/s1.
What are the key properties of methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate?
methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8S,10S,12R)-9-benzoyl-8-cyano-10-methoxy-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 10762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).