tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C36H43FN4O4 — CID 158597361

IUPACtert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CCCC2(C1)C(=O)N(C)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C36H43FN4O4/c1-35(2,3)45-34(44)41-27-11-9-26(17-27)32(41)31(42)16-22(20-38)15-25-8-7-24(19-29(25)37)23-10-12-30-28(18-23)36(33(43)40(30)5)13-6-14-39(4)21-36/h7-8,10,12,18-19,22,26-27,32H,6,9,11,13-17,21H2,1-5H3/t22-,26+,27-,32+,36?/m1/s1
InChIKeyHVEVYCHYXOEVMB-OEDOZKBUSA-N
MW614.76 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158597361) has the molecular formula C36H43FN4O4 and a molecular weight of 614.76 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158597361
Molecular FormulaC36H43FN4O4
Molecular Weight614.76 g/mol
Exact Mass614.33
IUPAC Nametert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CCCC2(C1)C(=O)N(C)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12
InChIInChI=1S/C36H43FN4O4/c1-35(2,3)45-34(44)41-27-11-9-26(17-27)32(41)31(42)16-22(20-38)15-25-8-7-24(19-29(25)37)23-10-12-30-28(18-23)36(33(43)40(30)5)13-6-14-39(4)21-36/h7-8,10,12,18-19,22,26-27,32H,6,9,11,13-17,21H2,1-5H3/t22-,26+,27-,32+,36?/m1/s1
InChIKeyHVEVYCHYXOEVMB-OEDOZKBUSA-N
XLogP5.86
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 147406695
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149421471
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424
tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 148728928
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159794475
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149045101
tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[4-(4-cyano-3-fluorophenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158678990
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 161343880
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 152884743
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159417449
tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-methylidene-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155275949
tert-butyl 3-[[1-cyano-2-[4-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123308361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 158597361) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1CCCC2(C1)C(=O)N(C)c1ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc12.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HVEVYCHYXOEVMB-OEDOZKBUSA-N. The full InChI is InChI=1S/C36H43FN4O4/c1-35(2,3)45-34(44)41-27-11-9-26(17-27)32(41)31(42)16-22(20-38)15-25-8-7-24(19-29(25)37)23-10-12-30-28(18-23)36(33(43)40(30)5)13-6-14-39(4)21-36/h7-8,10,12,18-19,22,26-27,32H,6,9,11,13-17,21H2,1-5H3/t22-,26+,27-,32+,36?/m1/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 614.76 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-(1,1'-dimethyl-2-oxospiro[indole-3,3'-piperidine]-5-yl)-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158597361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).