1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H24N2O7 — CID 3809674

IUPAC1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2
InChIInChI=1S/C21H24N2O7/c1-12(24)22-7-6-13-8-17(27-2)18(28-3)9-14(13)21(22)15-10-19(29-4)20(30-5)11-16(15)23(25)26/h8-11,21H,6-7H2,1-5H3
InChIKeyFGDLKWIUDQYJBW-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.12
Rot. Bonds6

About 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 3809674) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID3809674
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2
InChIInChI=1S/C21H24N2O7/c1-12(24)22-7-6-13-8-17(27-2)18(28-3)9-14(13)21(22)15-10-19(29-4)20(30-5)11-16(15)23(25)26/h8-11,21H,6-7H2,1-5H3
InChIKeyFGDLKWIUDQYJBW-UHFFFAOYSA-N
XLogP3.12
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 3809674) is 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2.
What is the InChIKey of 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is FGDLKWIUDQYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12(24)22-7-6-13-8-17(27-2)18(28-3)9-14(13)21(22)15-10-19(29-4)20(30-5)11-16(15)23(25)26/h8-11,21H,6-7H2,1-5H3.
What are the key properties of 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 416.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 3809674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).