1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C21H25NO6 — CID 18957041

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc(CC2c3c(cc(OC)c(OC)c3O)CCN2C=O)cc(OC)c1
InChIInChI=1S/C21H25NO6/c1-25-15-7-13(8-16(11-15)26-2)9-17-19-14(5-6-22(17)12-23)10-18(27-3)21(28-4)20(19)24/h7-8,10-12,17,24H,5-6,9H2,1-4H3
InChIKeyHCYVHXCXLCKFMK-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.72
Rot. Bonds7

About 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 18957041) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID18957041
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc(CC2c3c(cc(OC)c(OC)c3O)CCN2C=O)cc(OC)c1
InChIInChI=1S/C21H25NO6/c1-25-15-7-13(8-16(11-15)26-2)9-17-19-14(5-6-22(17)12-23)10-18(27-3)21(28-4)20(19)24/h7-8,10-12,17,24H,5-6,9H2,1-4H3
InChIKeyHCYVHXCXLCKFMK-UHFFFAOYSA-N
XLogP2.72
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 18957041) is 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc(CC2c3c(cc(OC)c(OC)c3O)CCN2C=O)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is HCYVHXCXLCKFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-25-15-7-13(8-16(11-15)26-2)9-17-19-14(5-6-22(17)12-23)10-18(27-3)21(28-4)20(19)24/h7-8,10-12,17,24H,5-6,9H2,1-4H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 387.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 18957041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).