tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate

C16H20N2O3 — CID 118101370

IUPACtert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
SMILESCc1[nH]c(=O)c(CNC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10-11-7-5-6-8-12(11)13(14(19)18-10)9-17-15(20)21-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyGXCSIYCKOAQBBZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate

tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate (PubChem CID 118101370) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
PubChem CID118101370
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
SMILESCc1[nH]c(=O)c(CNC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10-11-7-5-6-8-12(11)13(14(19)18-10)9-17-15(20)21-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyGXCSIYCKOAQBBZ-UHFFFAOYSA-N
XLogP2.86
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
CID 118095585
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tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 146200931
tert-butyl N-[[1,4-dihydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]naphthalen-2-yl]methyl]carbamate
CID 91192198
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate
CID 86891375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate (CID 118101370) is tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate is Cc1[nH]c(=O)c(CNC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate?
The InChIKey is GXCSIYCKOAQBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-11-7-5-6-8-12(11)13(14(19)18-10)9-17-15(20)21-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate?
tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate has a molecular weight of 288.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate is sourced from PubChem (CID 118101370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).