methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C21H24N2O6 — CID 8847361

IUPACmethyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-27-19-10-15-8-9-22(13-14-4-6-16(7-5-14)23(25)26)18(12-21(24)29-3)17(15)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m0/s1
InChIKeyKQXWTJQOVLENND-SFHVURJKSA-N
MW400.43 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 8847361) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID8847361
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O6/c1-27-19-10-15-8-9-22(13-14-4-6-16(7-5-14)23(25)26)18(12-21(24)29-3)17(15)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m0/s1
InChIKeyKQXWTJQOVLENND-SFHVURJKSA-N
XLogP3.27
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501754
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide
CID 172784343
1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 10788438
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
N-[[(1R)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148310
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 8847361) is methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KQXWTJQOVLENND-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-27-19-10-15-8-9-22(13-14-4-6-16(7-5-14)23(25)26)18(12-21(24)29-3)17(15)11-20(19)28-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 400.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 8847361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).