methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C26H21ClN2O2 — CID 138979250

IUPACmethyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)[C@H](C#N)[C@@]12c1ccccc1
InChIInChI=1S/C26H21ClN2O2/c1-31-24(30)23-26(19-10-6-3-7-11-19)21(16-28)25(26,18-8-4-2-5-9-18)22(29-23)17-12-14-20(27)15-13-17/h2-15,21-23,29H,1H3/t21-,22-,23+,25+,26-/m0/s1
InChIKeyGOGNUOMRCOSGPS-RKCYMAHVSA-N
MW428.92 g/mol
LogP4.56
Rot. Bonds4

About methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 138979250) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID138979250
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Namemethyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)[C@H](C#N)[C@@]12c1ccccc1
InChIInChI=1S/C26H21ClN2O2/c1-31-24(30)23-26(19-10-6-3-7-11-19)21(16-28)25(26,18-8-4-2-5-9-18)22(29-23)17-12-14-20(27)15-13-17/h2-15,21-23,29H,1H3/t21-,22-,23+,25+,26-/m0/s1
InChIKeyGOGNUOMRCOSGPS-RKCYMAHVSA-N
XLogP4.56
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate
CID 164671669
(4R,5S)-5-(4-chlorophenyl)-4-methyl-4-phenylimidazolidine-2-thione
CID 87581526
ethyl 5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
CID 2819068
ethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)-4-cyano-3-hydroxy-3-phenylthiolane-2-carboxylate
CID 7201586
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl 1-(4-chlorophenyl)-4,4-dimethyl-1,2,3,7a-tetrahydrocyclopenta[c]pyridine-3-carboxylate
CID 102203739
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 138979250) is methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@]2(c3ccccc3)[C@H](C#N)[C@@]12c1ccccc1.
What is the InChIKey of methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GOGNUOMRCOSGPS-RKCYMAHVSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-31-24(30)23-26(19-10-6-3-7-11-19)21(16-28)25(26,18-8-4-2-5-9-18)22(29-23)17-12-14-20(27)15-13-17/h2-15,21-23,29H,1H3/t21-,22-,23+,25+,26-/m0/s1.
What are the key properties of methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 138979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).