7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H16BrNO6 — CID 58124813

IUPAC7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O
InChIInChI=1S/C15H16BrNO6/c1-3-23-15(21)13(18)17-5-4-8-6-11(22-2)10(16)7-9(8)12(17)14(19)20/h6-7,12H,3-5H2,1-2H3,(H,19,20)
InChIKeyCLDGNJKSYFFBCT-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.53
Rot. Bonds3

About 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124813) has the molecular formula C15H16BrNO6 and a molecular weight of 386.20 g/mol. Its IUPAC name is 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124813
Molecular FormulaC15H16BrNO6
Molecular Weight386.20 g/mol
Exact Mass385.02
IUPAC Name7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O
InChIInChI=1S/C15H16BrNO6/c1-3-23-15(21)13(18)17-5-4-8-6-11(22-2)10(16)7-9(8)12(17)14(19)20/h6-7,12H,3-5H2,1-2H3,(H,19,20)
InChIKeyCLDGNJKSYFFBCT-UHFFFAOYSA-N
XLogP1.53
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124813) is 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCOC(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O.
What is the InChIKey of 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is CLDGNJKSYFFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO6/c1-3-23-15(21)13(18)17-5-4-8-6-11(22-2)10(16)7-9(8)12(17)14(19)20/h6-7,12H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 386.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).