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

C22H29N3O4S — CID 126511204

IUPAC2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid
SMILESCC(C)(C)C1CCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC2N1C(=O)O
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)20-9-5-7-16-13-24(14-18(16)25(20)21(26)27)30(28,29)19-8-4-6-15-12-23-11-10-17(15)19/h4,6,8,10-12,16,18,20H,5,7,9,13-14H2,1-3H3,(H,26,27)
InChIKeyRLVQXKFCZJQJOJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.80
Rot. Bonds2

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

2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid (PubChem CID 126511204) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid
PubChem CID126511204
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid
SMILESCC(C)(C)C1CCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC2N1C(=O)O
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)20-9-5-7-16-13-24(14-18(16)25(20)21(26)27)30(28,29)19-8-4-6-15-12-23-11-10-17(15)19/h4,6,8,10-12,16,18,20H,5,7,9,13-14H2,1-3H3,(H,26,27)
InChIKeyRLVQXKFCZJQJOJ-UHFFFAOYSA-N
XLogP3.80
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid?
The IUPAC name of 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) is 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid is CC(C)(C)C1CCCC2CN(S(=O)(=O)c3cccc4cnccc34)CC2N1C(=O)O.
What is the InChIKey of 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid?
The InChIKey is RLVQXKFCZJQJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-22(2,3)20-9-5-7-16-13-24(14-18(16)25(20)21(26)27)30(28,29)19-8-4-6-15-12-23-11-10-17(15)19/h4,6,8,10-12,16,18,20H,5,7,9,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid?
2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid is sourced from PubChem (CID 126511204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).