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

C18H18BrNO4 — CID 120822744

IUPAC5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCc3cc(Br)cc(C)c3C2)cc1C(=O)O
InChIInChI=1S/C18H18BrNO4/c1-3-15-13(18(22)23)8-16(24-15)17(21)20-5-4-11-7-12(19)6-10(2)14(11)9-20/h6-8H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyQRDVJAGVIVRKCQ-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.81
Rot. Bonds3

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

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid (PubChem CID 120822744) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
PubChem CID120822744
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCc3cc(Br)cc(C)c3C2)cc1C(=O)O
InChIInChI=1S/C18H18BrNO4/c1-3-15-13(18(22)23)8-16(24-15)17(21)20-5-4-11-7-12(19)6-10(2)14(11)9-20/h6-8H,3-5,9H2,1-2H3,(H,22,23)
InChIKeyQRDVJAGVIVRKCQ-UHFFFAOYSA-N
XLogP3.81
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.81
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)furan-3-carboxylic acid
CID 120552668
5-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822578
5-(4-acetylpiperazine-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120820566
2-ethyl-5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)furan-3-carboxylic acid
CID 120822739
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
CID 120821164
2-ethyl-5-(7-methyl-2,3-dihydroindole-1-carbonyl)furan-3-carboxylic acid
CID 120822430
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
2-ethyl-5-(4-ethyl-4-hydroxypiperidine-1-carbonyl)furan-3-carboxylic acid
CID 120822043
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
CID 120822394
2-ethyl-5-[4-(2-methylphenyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821717

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid (CID 120822744) is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N2CCc3cc(Br)cc(C)c3C2)cc1C(=O)O.
What is the InChIKey of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The InChIKey is QRDVJAGVIVRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-15-13(18(22)23)8-16(24-15)17(21)20-5-4-11-7-12(19)6-10(2)14(11)9-20/h6-8H,3-5,9H2,1-2H3,(H,22,23).
What are the key properties of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.81, 3 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)-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120822744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).