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

C19H22N2O5 — CID 4037737

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5/c1-4-26-13-5-6-14-12(9-13)7-8-20-19(14)15-10-17(24-2)18(25-3)11-16(15)21(22)23/h5-6,9-11,19-20H,4,7-8H2,1-3H3
InChIKeyDHOIICWNIDFAGN-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.25
Rot. Bonds6

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

1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4037737) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID4037737
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5/c1-4-26-13-5-6-14-12(9-13)7-8-20-19(14)15-10-17(24-2)18(25-3)11-16(15)21(22)23/h5-6,9-11,19-20H,4,7-8H2,1-3H3
InChIKeyDHOIICWNIDFAGN-UHFFFAOYSA-N
XLogP3.25
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.25
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-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
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
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
6-ethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3894099
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51687962
1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
1-(2,5-dimethylphenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3997787
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
1-(4,5-dimethoxy-2-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5015514
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline (CID 4037737) is 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc2c(c1)CCNC2c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DHOIICWNIDFAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-26-13-5-6-14-12(9-13)7-8-20-19(14)15-10-17(24-2)18(25-3)11-16(15)21(22)23/h5-6,9-11,19-20H,4,7-8H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 358.39 g/mol, XLogP of 3.25, 6 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-ethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).