5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid

C16H14BrNO4 — CID 120552668

IUPAC5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)c1cc(C(=O)O)co1)CC2
InChIInChI=1S/C16H14BrNO4/c1-9-4-12(17)5-10-2-3-18(7-13(9)10)15(19)14-6-11(8-22-14)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,20,21)
InChIKeyWUQZKMIDZXJCLB-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.25
Rot. Bonds2

About 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid (PubChem CID 120552668) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
PubChem CID120552668
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)c1cc(C(=O)O)co1)CC2
InChIInChI=1S/C16H14BrNO4/c1-9-4-12(17)5-10-2-3-18(7-13(9)10)15(19)14-6-11(8-22-14)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,20,21)
InChIKeyWUQZKMIDZXJCLB-UHFFFAOYSA-N
XLogP3.25
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822744
5-(4-methylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 104606942
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
CID 104607264
5-(3,5-dimethylpiperidine-1-carbonyl)furan-3-carboxylic acid
CID 104607104
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 75399829
5-(3,4,5-trimethylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 114539304
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid (CID 120552668) is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid is Cc1cc(Br)cc2c1CN(C(=O)c1cc(C(=O)O)co1)CC2.
What is the InChIKey of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid?
The InChIKey is WUQZKMIDZXJCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-9-4-12(17)5-10-2-3-18(7-13(9)10)15(19)14-6-11(8-22-14)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid?
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid has a molecular weight of 364.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 120552668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).