tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate

C16H21N3O3 — CID 121366465

IUPACtert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate
SMILESCOc1cc2c(N)nccc2cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19(4)12-8-10-6-7-18-14(17)11(10)9-13(12)21-5/h6-9H,1-5H3,(H2,17,18)
InChIKeyHULJWDRKXVQSKK-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate

tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate (PubChem CID 121366465) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate
PubChem CID121366465
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate
SMILESCOc1cc2c(N)nccc2cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19(4)12-8-10-6-7-18-14(17)11(10)9-13(12)21-5/h6-9H,1-5H3,(H2,17,18)
InChIKeyHULJWDRKXVQSKK-UHFFFAOYSA-N
XLogP3.20
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate (CID 121366465) is tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate is COc1cc2c(N)nccc2cc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate?
The InChIKey is HULJWDRKXVQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19(4)12-8-10-6-7-18-14(17)11(10)9-13(12)21-5/h6-9H,1-5H3,(H2,17,18).
What are the key properties of tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate?
tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate has a molecular weight of 303.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-7-methoxyisoquinolin-6-yl)-N-methylcarbamate is sourced from PubChem (CID 121366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).