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

C38H45F3N4O4 — CID 178119875

IUPACtert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCc1conc1[C@@H](c1cccc(N2Cc3c(cc(C(C)N4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C38H45F3N4O4/c1-23-20-48-42-33(23)32(25-8-6-9-25)26-10-7-11-28(16-26)45-19-30-29(34(45)46)17-27(18-31(30)38(39,40)41)24(2)43-14-12-37(21-43)13-15-44(22-37)35(47)49-36(3,4)5/h7,10-11,16-18,20,24-25,32H,6,8-9,12-15,19,21-22H2,1-5H3/t24?,32-,37+/m1/s1
InChIKeyNQUDVBKKAREQMX-NGSOOULESA-N
MW678.80 g/mol
LogP8.49
Rot. Bonds6

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

tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 178119875) has the molecular formula C38H45F3N4O4 and a molecular weight of 678.80 g/mol. Its IUPAC name is tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID178119875
Molecular FormulaC38H45F3N4O4
Molecular Weight678.80 g/mol
Exact Mass678.34
IUPAC Nametert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCc1conc1[C@@H](c1cccc(N2Cc3c(cc(C(C)N4CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C38H45F3N4O4/c1-23-20-48-42-33(23)32(25-8-6-9-25)26-10-7-11-28(16-26)45-19-30-29(34(45)46)17-27(18-31(30)38(39,40)41)24(2)43-14-12-37(21-43)13-15-44(22-37)35(47)49-36(3,4)5/h7,10-11,16-18,20,24-25,32H,6,8-9,12-15,19,21-22H2,1-5H3/t24?,32-,37+/m1/s1
InChIKeyNQUDVBKKAREQMX-NGSOOULESA-N
XLogP8.49
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-6-[(1S)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119529
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119872
tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane
CID 178118925
6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 166628772
6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360430
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214
1-[(5S)-7-[[2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1,3-dihydroisoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
CID 178118963
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
CID 178119047
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155451079
tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
CID 171753766
6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
CID 139350673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 178119875) is tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is Cc1conc1[C@@H](c1cccc(N2Cc3c(cc(C(C)N4CC[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-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is NQUDVBKKAREQMX-NGSOOULESA-N. The full InChI is InChI=1S/C38H45F3N4O4/c1-23-20-48-42-33(23)32(25-8-6-9-25)26-10-7-11-28(16-26)45-19-30-29(34(45)46)17-27(18-31(30)38(39,40)41)24(2)43-14-12-37(21-43)13-15-44(22-37)35(47)49-36(3,4)5/h7,10-11,16-18,20,24-25,32H,6,8-9,12-15,19,21-22H2,1-5H3/t24?,32-,37+/m1/s1.
What are the key properties of tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 678.80 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[1-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2-oxazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 178119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).