tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C36H43F3N6O3 — CID 178118820

IUPACtert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CN4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C36H43F3N6O3/c1-34(2,3)48-33(47)44-14-12-35(21-44)11-13-43(20-35)18-23-15-27-28(29(16-23)36(37,38)39)19-45(32(27)46)26-10-6-9-25(17-26)30(24-7-5-8-24)31-41-40-22-42(31)4/h6,9-10,15-17,22,24,30H,5,7-8,11-14,18-21H2,1-4H3/t30-,35+/m1/s1
InChIKeyYPIXTBGEDNUNBW-BIMVPBQRSA-N
MW664.77 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 178118820) has the molecular formula C36H43F3N6O3 and a molecular weight of 664.77 g/mol. Its IUPAC name is tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID178118820
Molecular FormulaC36H43F3N6O3
Molecular Weight664.77 g/mol
Exact Mass664.33
IUPAC Nametert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CN4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C36H43F3N6O3/c1-34(2,3)48-33(47)44-14-12-35(21-44)11-13-43(20-35)18-23-15-27-28(29(16-23)36(37,38)39)19-45(32(27)46)26-10-6-9-25(17-26)30(24-7-5-8-24)31-41-40-22-42(31)4/h6,9-10,15-17,22,24,30H,5,7-8,11-14,18-21H2,1-4H3/t30-,35+/m1/s1
InChIKeyYPIXTBGEDNUNBW-BIMVPBQRSA-N
XLogP6.76
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 178118820) is tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CN4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1.
What is the InChIKey of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is YPIXTBGEDNUNBW-BIMVPBQRSA-N. The full InChI is InChI=1S/C36H43F3N6O3/c1-34(2,3)48-33(47)44-14-12-35(21-44)11-13-43(20-35)18-23-15-27-28(29(16-23)36(37,38)39)19-45(32(27)46)26-10-6-9-25(17-26)30(24-7-5-8-24)31-41-40-22-42(31)4/h6,9-10,15-17,22,24,30H,5,7-8,11-14,18-21H2,1-4H3/t30-,35+/m1/s1.
What are the key properties of tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 664.77 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 178118820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).