1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C18H20N2O5 — CID 3261795

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5/c1-23-12-4-5-13-11(8-12)6-7-19-18(13)14-9-16(24-2)17(25-3)10-15(14)20(21)22/h4-5,8-10,18-19H,6-7H2,1-3H3
InChIKeyJAVYFQOFXSXEOH-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.86
Rot. Bonds5

About 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3261795) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3261795
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5/c1-23-12-4-5-13-11(8-12)6-7-19-18(13)14-9-16(24-2)17(25-3)10-15(14)20(21)22/h4-5,8-10,18-19H,6-7H2,1-3H3
InChIKeyJAVYFQOFXSXEOH-UHFFFAOYSA-N
XLogP2.86
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543754
6-methoxy-1-naphthalen-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 4019885
1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3365877
6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-ol;hydrochloride
CID 90423697
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 3261795) is 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JAVYFQOFXSXEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-23-12-4-5-13-11(8-12)6-7-19-18(13)14-9-16(24-2)17(25-3)10-15(14)20(21)22/h4-5,8-10,18-19H,6-7H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 344.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3261795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).