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

C18H21NO4 — CID 606089

IUPAC1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOC1=CCC2=C(CCN(C=O)C2Cc2ccc(O)cc2O)C1
InChIInChI=1S/C18H21NO4/c1-23-15-4-5-16-12(8-15)6-7-19(11-20)17(16)9-13-2-3-14(21)10-18(13)22/h2-4,10-11,17,21-22H,5-9H2,1H3
InChIKeyUENLJQSDVNDMGB-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.49
Rot. Bonds4

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

1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 606089) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID606089
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOC1=CCC2=C(CCN(C=O)C2Cc2ccc(O)cc2O)C1
InChIInChI=1S/C18H21NO4/c1-23-15-4-5-16-12(8-15)6-7-19(11-20)17(16)9-13-2-3-14(21)10-18(13)22/h2-4,10-11,17,21-22H,5-9H2,1H3
InChIKeyUENLJQSDVNDMGB-UHFFFAOYSA-N
XLogP2.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
CID 143648621
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 11847849
CID 89058635
CID 89058635
4-[(6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-1-yl)methyl]phenol
CID 5192185
4-[[(1R)-6-methoxy-1,2,3,4,5,8-hexahydroisoquinolin-2-ium-1-yl]methyl]phenol
CID 7203543
6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 143648619
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,2'-1,3-dioxolane]-2-carbaldehyde
CID 13071440
8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957022
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
3-[(2,4-dihydroxyphenyl)methyl]-1-methylpyrrolidine-2,5-dione
CID 57388544
4-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
CID 123856726

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde (CID 606089) is 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde is COC1=CCC2=C(CCN(C=O)C2Cc2ccc(O)cc2O)C1.
What is the InChIKey of 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is UENLJQSDVNDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-15-4-5-16-12(8-15)6-7-19(11-20)17(16)9-13-2-3-14(21)10-18(13)22/h2-4,10-11,17,21-22H,5-9H2,1H3.
What are the key properties of 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde?
1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 315.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 606089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).