tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate

C19H24BrN3O2 — CID 151767114

IUPACtert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-4-5-15(23)12-22-17-16-7-6-14(20)11-13(16)8-9-21-17/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,21,22)
InChIKeyRRUSXUFIOUDFOL-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 151767114) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID151767114
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Nametert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-4-5-15(23)12-22-17-16-7-6-14(20)11-13(16)8-9-21-17/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,21,22)
InChIKeyRRUSXUFIOUDFOL-UHFFFAOYSA-N
XLogP4.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 151767114) is tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1nccc2cc(Br)ccc12.
What is the InChIKey of tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RRUSXUFIOUDFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-4-5-15(23)12-22-17-16-7-6-14(20)11-13(16)8-9-21-17/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(6-bromoisoquinolin-1-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151767114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).