tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C21H26FN3O4S — CID 118488194

IUPACtert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21
InChIInChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)25-9-5-7-15-12-24(13-17(15)25)30(27,28)18-8-4-6-14-10-23-11-16(22)19(14)18/h4,6,8,10-11,15,17H,5,7,9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyVVZNEEQPSMOECI-WBVHZDCISA-N
MW435.52 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 118488194) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID118488194
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Nametert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21
InChIInChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)25-9-5-7-15-12-24(13-17(15)25)30(27,28)18-8-4-6-14-10-23-11-16(22)19(14)18/h4,6,8,10-11,15,17H,5,7,9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyVVZNEEQPSMOECI-WBVHZDCISA-N
XLogP3.39
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126511219
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118488208
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 157132454
benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
CID 126511209
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 118488194) is tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21.
What is the InChIKey of tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is VVZNEEQPSMOECI-WBVHZDCISA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)25-9-5-7-15-12-24(13-17(15)25)30(27,28)18-8-4-6-14-10-23-11-16(22)19(14)18/h4,6,8,10-11,15,17H,5,7,9,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 118488194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).