benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate

C20H22N2O4 — CID 11057351

IUPACbenzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
SMILESCOc1cc2c(cc1OC)C(CNC(=O)OCc1ccccc1)=NCC2
InChIInChI=1S/C20H22N2O4/c1-24-18-10-15-8-9-21-17(16(15)11-19(18)25-2)12-22-20(23)26-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyLGEFLNBIGRJNHG-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.98
Rot. Bonds6

About benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate

benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate (PubChem CID 11057351) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
PubChem CID11057351
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
SMILESCOc1cc2c(cc1OC)C(CNC(=O)OCc1ccccc1)=NCC2
InChIInChI=1S/C20H22N2O4/c1-24-18-10-15-8-9-21-17(16(15)11-19(18)25-2)12-22-20(23)26-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyLGEFLNBIGRJNHG-UHFFFAOYSA-N
XLogP2.98
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 134869084
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
6-methoxy-1-(2-phenylethyl)-3,4-dihydroisoquinolin-7-ol
CID 91664980
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
CID 4100827
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
(7-hydroxy-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(2-methoxyphenyl)methanone
CID 11025506

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate (CID 11057351) is benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate is COc1cc2c(cc1OC)C(CNC(=O)OCc1ccccc1)=NCC2.
What is the InChIKey of benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate?
The InChIKey is LGEFLNBIGRJNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-18-10-15-8-9-21-17(16(15)11-19(18)25-2)12-22-20(23)26-13-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,23).
What are the key properties of benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate?
benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate is sourced from PubChem (CID 11057351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).