1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride

C18H19Br2ClN2O3 — CID 173248108

IUPAC1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride
SMILESCOc1c(Br)cc(CC2(C(N)=O)NCCc3cc(O)ccc32)cc1Br.Cl
InChIInChI=1S/C18H18Br2N2O3.ClH/c1-25-16-14(19)6-10(7-15(16)20)9-18(17(21)24)13-3-2-12(23)8-11(13)4-5-22-18;/h2-3,6-8,22-23H,4-5,9H2,1H3,(H2,21,24);1H
InChIKeyKUEHLHLIFPHLCK-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.42
Rot. Bonds4

About 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride

1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride (PubChem CID 173248108) has the molecular formula C18H19Br2ClN2O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride
PubChem CID173248108
Molecular FormulaC18H19Br2ClN2O3
Molecular Weight506.62 g/mol
Exact Mass503.95
IUPAC Name1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride
SMILESCOc1c(Br)cc(CC2(C(N)=O)NCCc3cc(O)ccc32)cc1Br.Cl
InChIInChI=1S/C18H18Br2N2O3.ClH/c1-25-16-14(19)6-10(7-15(16)20)9-18(17(21)24)13-3-2-12(23)8-11(13)4-5-22-18;/h2-3,6-8,22-23H,4-5,9H2,1H3,(H2,21,24);1H
InChIKeyKUEHLHLIFPHLCK-UHFFFAOYSA-N
XLogP3.42
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride?
The IUPAC name of 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride (CID 173248108) is 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride is COc1c(Br)cc(CC2(C(N)=O)NCCc3cc(O)ccc32)cc1Br.Cl.
What is the InChIKey of 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride?
The InChIKey is KUEHLHLIFPHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O3.ClH/c1-25-16-14(19)6-10(7-15(16)20)9-18(17(21)24)13-3-2-12(23)8-11(13)4-5-22-18;/h2-3,6-8,22-23H,4-5,9H2,1H3,(H2,21,24);1H.
What are the key properties of 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride?
1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride has a molecular weight of 506.62 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-3,4-dihydro-2H-isoquinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 173248108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).