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

C18H20BrNO4 — CID 11847849

IUPAC1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
SMILESCOc1cc(Br)c(CC2C3=C(CCN2C=O)CC(=O)CC3)cc1O
InChIInChI=1S/C18H20BrNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3
InChIKeyZNOQDLDBVLRLCE-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.99
Rot. Bonds4

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

1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde (PubChem CID 11847849) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
PubChem CID11847849
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
SMILESCOc1cc(Br)c(CC2C3=C(CCN2C=O)CC(=O)CC3)cc1O
InChIInChI=1S/C18H20BrNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3
InChIKeyZNOQDLDBVLRLCE-UHFFFAOYSA-N
XLogP2.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The IUPAC name of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde (CID 11847849) is 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The canonical SMILES for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde is COc1cc(Br)c(CC2C3=C(CCN2C=O)CC(=O)CC3)cc1O.
What is the InChIKey of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
The InChIKey is ZNOQDLDBVLRLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3.
What are the key properties of 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde?
1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde has a molecular weight of 394.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde is sourced from PubChem (CID 11847849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).