tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate

C17H22N2O4 — CID 141101320

IUPACtert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
SMILESCOc1cc2ccnc(CNC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)19-10-13-12-9-15(22-5)14(21-4)8-11(12)6-7-18-13/h6-9H,10H2,1-5H3,(H,19,20)
InChIKeyUIEGCLDFYOZVQB-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate

tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate (PubChem CID 141101320) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
PubChem CID141101320
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
SMILESCOc1cc2ccnc(CNC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)19-10-13-12-9-15(22-5)14(21-4)8-11(12)6-7-18-13/h6-9H,10H2,1-5H3,(H,19,20)
InChIKeyUIEGCLDFYOZVQB-UHFFFAOYSA-N
XLogP3.28
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 87515439
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
CID 59341098
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate (CID 141101320) is tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate is COc1cc2ccnc(CNC(=O)OC(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate?
The InChIKey is UIEGCLDFYOZVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(20)19-10-13-12-9-15(22-5)14(21-4)8-11(12)6-7-18-13/h6-9H,10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate?
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate is sourced from PubChem (CID 141101320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).