6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde

C20H27NO5 — CID 143648619

IUPAC6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
SMILESCCOC1(O)CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(O)c2)C1
InChIInChI=1S/C20H27NO5/c1-3-26-20(24)8-6-16-15(12-20)7-9-21(13-22)17(16)10-14-4-5-19(25-2)18(23)11-14/h4-5,11,13,17,23-24H,3,6-10,12H2,1-2H3
InChIKeyIRZKPVYFGFPOQS-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.38
Rot. Bonds6

About 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde

6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde (PubChem CID 143648619) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
PubChem CID143648619
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
SMILESCCOC1(O)CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(O)c2)C1
InChIInChI=1S/C20H27NO5/c1-3-26-20(24)8-6-16-15(12-20)7-9-21(13-22)17(16)10-14-4-5-19(25-2)18(23)11-14/h4-5,11,13,17,23-24H,3,6-10,12H2,1-2H3
InChIKeyIRZKPVYFGFPOQS-UHFFFAOYSA-N
XLogP2.38
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
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
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 11847849
6-methoxy-1-[(4-methoxy-3-nitrosophenyl)methyl]-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
CID 143648621
CID 89058635
CID 89058635
1-[(2,4-dihydroxyphenyl)methyl]-6-methoxy-3,4,5,8-tetrahydro-1H-isoquinoline-2-carbaldehyde
CID 606089
1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957041
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182
5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)methyl]-2-methoxyphenol;hydrochloride
CID 69043813
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
8-hydroxy-6,7-dimethoxy-1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957022
(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

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The IUPAC name of 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde (CID 143648619) is 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde.
What is the SMILES notation for 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The canonical SMILES for 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde is CCOC1(O)CCC2=C(CCN(C=O)C2Cc2ccc(OC)c(O)c2)C1.
What is the InChIKey of 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The InChIKey is IRZKPVYFGFPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-3-26-20(24)8-6-16-15(12-20)7-9-21(13-22)17(16)10-14-4-5-19(25-2)18(23)11-14/h4-5,11,13,17,23-24H,3,6-10,12H2,1-2H3.
What are the key properties of 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde has a molecular weight of 361.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde is sourced from PubChem (CID 143648619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).