tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate

C18H26N2O3 — CID 46942049

IUPACtert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(CN1CCc2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-17(2,3)23-16(22)19-18(4,5)12-20-11-10-13-8-6-7-9-14(13)15(20)21/h6-9H,10-12H2,1-5H3,(H,19,22)
InChIKeyZZZMNKWETVCFNQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate (PubChem CID 46942049) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
PubChem CID46942049
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
SMILESCC(C)(CN1CCc2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-17(2,3)23-16(22)19-18(4,5)12-20-11-10-13-8-6-7-9-14(13)15(20)21/h6-9H,10-12H2,1-5H3,(H,19,22)
InChIKeyZZZMNKWETVCFNQ-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate (CID 46942049) is tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate is CC(C)(CN1CCc2ccccc2C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
The InChIKey is ZZZMNKWETVCFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-17(2,3)23-16(22)19-18(4,5)12-20-11-10-13-8-6-7-9-14(13)15(20)21/h6-9H,10-12H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 46942049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).