tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

C20H28N2O3 — CID 134849539

IUPACtert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)c1nccc2ccccc12
InChIInChI=1S/C20H28N2O3/c1-19(2,3)24-13-16(22-18(23)25-20(4,5)6)17-15-10-8-7-9-14(15)11-12-21-17/h7-12,16H,13H2,1-6H3,(H,22,23)
InChIKeyGWGYPXJAHIVKIK-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (PubChem CID 134849539) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
PubChem CID134849539
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)c1nccc2ccccc12
InChIInChI=1S/C20H28N2O3/c1-19(2,3)24-13-16(22-18(23)25-20(4,5)6)17-15-10-8-7-9-14(15)11-12-21-17/h7-12,16H,13H2,1-6H3,(H,22,23)
InChIKeyGWGYPXJAHIVKIK-UHFFFAOYSA-N
XLogP4.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (CID 134849539) is tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is CC(C)(C)OCC(NC(=O)OC(C)(C)C)c1nccc2ccccc12.
What is the InChIKey of tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The InChIKey is GWGYPXJAHIVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)24-13-16(22-18(23)25-20(4,5)6)17-15-10-8-7-9-14(15)11-12-21-17/h7-12,16H,13H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate has a molecular weight of 344.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-isoquinolin-1-yl-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 134849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).