tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate

C17H23N3O2 — CID 142471422

IUPACtert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
SMILESCNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1
InChIInChI=1S/C17H23N3O2/c1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4/h6-11,18H,1-5H3,(H,19,20,21)
InChIKeyFRXWFPZXYPAONU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate

tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate (PubChem CID 142471422) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
PubChem CID142471422
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
SMILESCNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1
InChIInChI=1S/C17H23N3O2/c1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4/h6-11,18H,1-5H3,(H,19,20,21)
InChIKeyFRXWFPZXYPAONU-UHFFFAOYSA-N
XLogP3.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate (CID 142471422) is tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate is CNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1.
What is the InChIKey of tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate?
The InChIKey is FRXWFPZXYPAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4/h6-11,18H,1-5H3,(H,19,20,21).
What are the key properties of tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate?
tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate is sourced from PubChem (CID 142471422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).