1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

C18H21Br2NO4 — CID 88570393

IUPAC1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCOc1cc(Br)c(CC2C3=C(CCN2CO)CC(=O)CC3)c(Br)c1O
InChIInChI=1S/C18H21Br2NO4/c1-25-16-8-14(19)13(17(20)18(16)24)7-15-12-3-2-11(23)6-10(12)4-5-21(15)9-22/h8,15,22,24H,2-7,9H2,1H3
InChIKeyQPSBKSQGDPSXQS-UHFFFAOYSA-N
MW475.18 g/mol
LogP3.54
Rot. Bonds4

About 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (PubChem CID 88570393) has the molecular formula C18H21Br2NO4 and a molecular weight of 475.18 g/mol. Its IUPAC name is 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
PubChem CID88570393
Molecular FormulaC18H21Br2NO4
Molecular Weight475.18 g/mol
Exact Mass472.98
IUPAC Name1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESCOc1cc(Br)c(CC2C3=C(CCN2CO)CC(=O)CC3)c(Br)c1O
InChIInChI=1S/C18H21Br2NO4/c1-25-16-8-14(19)13(17(20)18(16)24)7-15-12-3-2-11(23)6-10(12)4-5-21(15)9-22/h8,15,22,24H,2-7,9H2,1H3
InChIKeyQPSBKSQGDPSXQS-UHFFFAOYSA-N
XLogP3.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.18
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The IUPAC name of 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (CID 88570393) is 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.
What is the SMILES notation for 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The canonical SMILES for 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is COc1cc(Br)c(CC2C3=C(CCN2CO)CC(=O)CC3)c(Br)c1O.
What is the InChIKey of 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The InChIKey is QPSBKSQGDPSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO4/c1-25-16-8-14(19)13(17(20)18(16)24)7-15-12-3-2-11(23)6-10(12)4-5-21(15)9-22/h8,15,22,24H,2-7,9H2,1H3.
What are the key properties of 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one has a molecular weight of 475.18 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dibromo-3-hydroxy-4-methoxyphenyl)methyl]-2-(hydroxymethyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is sourced from PubChem (CID 88570393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).