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

C15H13Br2NO3 — CID 65062121

IUPAC2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1Cc1cc(Br)c(Br)o1
InChIInChI=1S/C15H13Br2NO3/c16-12-6-11(21-14(12)17)8-18-7-10-4-2-1-3-9(10)5-13(18)15(19)20/h1-4,6,13H,5,7-8H2,(H,19,20)
InChIKeyPPJYIEIIAVJFPQ-UHFFFAOYSA-N
MW415.08 g/mol
LogP3.82
Rot. Bonds3

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

2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65062121) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65062121
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1Cc1cc(Br)c(Br)o1
InChIInChI=1S/C15H13Br2NO3/c16-12-6-11(21-14(12)17)8-18-7-10-4-2-1-3-9(10)5-13(18)15(19)20/h1-4,6,13H,5,7-8H2,(H,19,20)
InChIKeyPPJYIEIIAVJFPQ-UHFFFAOYSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067629
(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107044914

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65062121) is 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1Cc1cc(Br)c(Br)o1.
What is the InChIKey of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PPJYIEIIAVJFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-12-6-11(21-14(12)17)8-18-7-10-4-2-1-3-9(10)5-13(18)15(19)20/h1-4,6,13H,5,7-8H2,(H,19,20).
What are the key properties of 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 415.08 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65062121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).