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

C17H15BrN2O4 — CID 126824721

IUPAC2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C17H15BrN2O4/c18-12-5-6-14(21)19(9-12)10-15(22)20-8-7-11-3-1-2-4-13(11)16(20)17(23)24/h1-6,9,16H,7-8,10H2,(H,23,24)
InChIKeyPNKDLKBMGIVGDT-UHFFFAOYSA-N
MW391.22 g/mol
LogP1.82
Rot. Bonds3

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

2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 126824721) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID126824721
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C17H15BrN2O4/c18-12-5-6-14(21)19(9-12)10-15(22)20-8-7-11-3-1-2-4-13(11)16(20)17(23)24/h1-6,9,16H,7-8,10H2,(H,23,24)
InChIKeyPNKDLKBMGIVGDT-UHFFFAOYSA-N
XLogP1.82
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538
2-(5-bromo-2-oxo-1-pyridinyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51142666
(2S,4R)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857642
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429113
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
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-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 126824721) is 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is PNKDLKBMGIVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-12-5-6-14(21)19(9-12)10-15(22)20-8-7-11-3-1-2-4-13(11)16(20)17(23)24/h1-6,9,16H,7-8,10H2,(H,23,24).
What are the key properties of 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 391.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 126824721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).