tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate

C18H23ClN2O2 — CID 166549928

IUPACtert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
SMILESCC(C)c1ccc(N(C)C(=O)OC(C)(C)C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2O2/c1-11(2)12-7-8-15(14-10-20-16(19)9-13(12)14)21(6)17(22)23-18(3,4)5/h7-11H,1-6H3
InChIKeyXIHSBGLSLLZPCU-UHFFFAOYSA-N
MW334.85 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate

tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate (PubChem CID 166549928) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
PubChem CID166549928
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Nametert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
SMILESCC(C)c1ccc(N(C)C(=O)OC(C)(C)C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2O2/c1-11(2)12-7-8-15(14-10-20-16(19)9-13(12)14)21(6)17(22)23-18(3,4)5/h7-11H,1-6H3
InChIKeyXIHSBGLSLLZPCU-UHFFFAOYSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.85
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
CID 158285099
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-methyl-N-(2-methylsulfonyl-8-propan-2-ylpyrido[4,3-d]pyrimidin-5-yl)carbamate
CID 166547376
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
CID 86700644
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl N-(2-bromo-4-iodophenyl)-N-methylcarbamate
CID 155462077
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
CID 154693219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate (CID 166549928) is tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate is CC(C)c1ccc(N(C)C(=O)OC(C)(C)C)c2cnc(Cl)cc12.
What is the InChIKey of tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate?
The InChIKey is XIHSBGLSLLZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-11(2)12-7-8-15(14-10-20-16(19)9-13(12)14)21(6)17(22)23-18(3,4)5/h7-11H,1-6H3.
What are the key properties of tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate?
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate has a molecular weight of 334.85 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate is sourced from PubChem (CID 166549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).