tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate

C16H20N2O2 — CID 155583435

IUPACtert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
SMILESCc1cc2c(N(C)C(=O)OC(C)(C)C)cccc2cn1
InChIInChI=1S/C16H20N2O2/c1-11-9-13-12(10-17-11)7-6-8-14(13)18(5)15(19)20-16(2,3)4/h6-10H,1-5H3
InChIKeyTUXIDLDTMYJPJX-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate

tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate (PubChem CID 155583435) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
PubChem CID155583435
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
SMILESCc1cc2c(N(C)C(=O)OC(C)(C)C)cccc2cn1
InChIInChI=1S/C16H20N2O2/c1-11-9-13-12(10-17-11)7-6-8-14(13)18(5)15(19)20-16(2,3)4/h6-10H,1-5H3
InChIKeyTUXIDLDTMYJPJX-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
CID 154693219
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate
CID 137332643
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
(3-methylisoquinolin-5-yl)boronic acid
CID 119086201
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928
1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea
CID 174511402
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-methyl-N-(1H-pyrrolo[3,2-c]pyridin-6-yl)carbamate
CID 118988175
tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
CID 166430200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate (CID 155583435) is tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate is Cc1cc2c(N(C)C(=O)OC(C)(C)C)cccc2cn1.
What is the InChIKey of tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate?
The InChIKey is TUXIDLDTMYJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-9-13-12(10-17-11)7-6-8-14(13)18(5)15(19)20-16(2,3)4/h6-10H,1-5H3.
What are the key properties of tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate?
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate has a molecular weight of 272.35 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate is sourced from PubChem (CID 155583435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).