6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde

C19H22N2O4 — CID 143648621

IUPAC6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOC1=CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(N=O)c2)C1
InChIInChI=1S/C19H22N2O4/c1-24-15-4-5-16-14(11-15)7-8-21(12-22)18(16)10-13-3-6-19(25-2)17(9-13)20-23/h3-4,6,9,12,18H,5,7-8,10-11H2,1-2H3
InChIKeyITXXUFZPHRALKP-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.49
Rot. Bonds6

About 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde

6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 143648621) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID143648621
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOC1=CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(N=O)c2)C1
InChIInChI=1S/C19H22N2O4/c1-24-15-4-5-16-14(11-15)7-8-21(12-22)18(16)10-13-3-6-19(25-2)17(9-13)20-23/h3-4,6,9,12,18H,5,7-8,10-11H2,1-2H3
InChIKeyITXXUFZPHRALKP-UHFFFAOYSA-N
XLogP3.49
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde with MolForge

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Related Compounds

1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
CID 606089
6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 143648619
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957041
CID 89058635
CID 89058635
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 11847849
(1R)-1-[[4-[4-[[(1R)-2-formyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139479947
4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol
CID 7203543
8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957022
4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
CID 5192185
5-methoxy-1-methyl-2,3,4,7-tetrahydroindole
CID 134906377
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde (CID 143648621) is 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde is COC1=CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(N=O)c2)C1.
What is the InChIKey of 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ITXXUFZPHRALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-15-4-5-16-14(11-15)7-8-21(12-22)18(16)10-13-3-6-19(25-2)17(9-13)20-23/h3-4,6,9,12,18H,5,7-8,10-11H2,1-2H3.
What are the key properties of 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 342.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 143648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).