N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H15BrN2O2 — CID 81497243

IUPACN-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H15BrN2O2/c17-12-6-3-7-13(15(12)20)19-16(21)14-8-10-4-1-2-5-11(10)9-18-14/h1-7,14,18,20H,8-9H2,(H,19,21)
InChIKeyVYRGYFOWWVNNHY-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.81
Rot. Bonds2

About N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 81497243) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID81497243
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H15BrN2O2/c17-12-6-3-7-13(15(12)20)19-16(21)14-8-10-4-1-2-5-11(10)9-18-14/h1-7,14,18,20H,8-9H2,(H,19,21)
InChIKeyVYRGYFOWWVNNHY-UHFFFAOYSA-N
XLogP2.81
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103479491
(2S)-N-(3-bromo-2-hydroxyphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 81495794
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196
N-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24690302
(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896096
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107594914
N-(4-chloro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 83167588
(3R)-N-(1,3-dimethylpyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 102805612
2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549733

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 81497243) is N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1cccc(Br)c1O)C1Cc2ccccc2CN1.
What is the InChIKey of N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VYRGYFOWWVNNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-12-6-3-7-13(15(12)20)19-16(21)14-8-10-4-1-2-5-11(10)9-18-14/h1-7,14,18,20H,8-9H2,(H,19,21).
What are the key properties of N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 347.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 81497243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).