tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate

C22H29N3O4S — CID 118488359

IUPACtert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC21
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)29-21(26)25-12-5-4-7-17-14-24(15-19(17)25)30(27,28)20-9-6-8-16-13-23-11-10-18(16)20/h6,8-11,13,17,19H,4-5,7,12,14-15H2,1-3H3
InChIKeyYCVZAUPVASRGPA-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate

tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate (PubChem CID 118488359) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
PubChem CID118488359
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nametert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC21
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)29-21(26)25-12-5-4-7-17-14-24(15-19(17)25)30(27,28)20-9-6-8-16-13-23-11-10-18(16)20/h6,8-11,13,17,19H,4-5,7,12,14-15H2,1-3H3
InChIKeyYCVZAUPVASRGPA-UHFFFAOYSA-N
XLogP3.64
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate with MolForge

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Related Compounds

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
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
2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid
CID 126511204
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126511219
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
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
5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
CID 80668661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate (CID 118488359) is tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC21.
What is the InChIKey of tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate?
The InChIKey is YCVZAUPVASRGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-22(2,3)29-21(26)25-12-5-4-7-17-14-24(15-19(17)25)30(27,28)20-9-6-8-16-13-23-11-10-18(16)20/h6,8-11,13,17,19H,4-5,7,12,14-15H2,1-3H3.
What are the key properties of tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate?
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate is sourced from PubChem (CID 118488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).