6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C19H23ClN2O5 — CID 53390918

IUPAC6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCOc1ccccc1[N+](=O)[O-])CC2.Cl
InChIInChI=1S/C19H22N2O5.ClH/c1-24-18-11-14-7-8-20(13-15(14)12-19(18)25-2)9-10-26-17-6-4-3-5-16(17)21(22)23;/h3-6,11-12H,7-10,13H2,1-2H3;1H
InChIKeyLZIXZIFKSZWHIJ-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.47
Rot. Bonds7

About 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 53390918) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID53390918
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCOc1ccccc1[N+](=O)[O-])CC2.Cl
InChIInChI=1S/C19H22N2O5.ClH/c1-24-18-11-14-7-8-20(13-15(14)12-19(18)25-2)9-10-26-17-6-4-3-5-16(17)21(22)23;/h3-6,11-12H,7-10,13H2,1-2H3;1H
InChIKeyLZIXZIFKSZWHIJ-UHFFFAOYSA-N
XLogP3.47
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53391190
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 71891106
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 86959240
N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
CID 20646975
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpropan-1-ol
CID 11290357
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 53390918) is 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)CN(CCOc1ccccc1[N+](=O)[O-])CC2.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is LZIXZIFKSZWHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5.ClH/c1-24-18-11-14-7-8-20(13-15(14)12-19(18)25-2)9-10-26-17-6-4-3-5-16(17)21(22)23;/h3-6,11-12H,7-10,13H2,1-2H3;1H.
What are the key properties of 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 53390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).