2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H15BrN2O2 — CID 104800326

IUPAC2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O2/c17-13-7-11(8-18-9-13)10-19-6-5-12-3-1-2-4-14(12)15(19)16(20)21/h1-4,7-9,15H,5-6,10H2,(H,20,21)
InChIKeySOYJWAWGGZBIFL-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.03
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 104800326) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID104800326
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1Cc1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O2/c17-13-7-11(8-18-9-13)10-19-6-5-12-3-1-2-4-14(12)15(19)16(20)21/h1-4,7-9,15H,5-6,10H2,(H,20,21)
InChIKeySOYJWAWGGZBIFL-UHFFFAOYSA-N
XLogP3.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067629
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 115617285
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 113473911
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1H-inden-1-ol
CID 104810033
1-[(5-bromo-3-pyridinyl)methyl]-2-(2-chlorophenyl)piperazine;hydrochloride
CID 120768777
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 104800326) is 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1Cc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is SOYJWAWGGZBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-13-7-11(8-18-9-13)10-19-6-5-12-3-1-2-4-14(12)15(19)16(20)21/h1-4,7-9,15H,5-6,10H2,(H,20,21).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 104800326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).