ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C13H16BrNO3 — CID 58124803

IUPACethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(OC)c(Br)cc21
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(16)12-9-7-10(14)11(17-2)6-8(9)4-5-15-12/h6-7,12,15H,3-5H2,1-2H3
InChIKeySBTBCWIAGSJCAT-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.21
Rot. Bonds3

About ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 58124803) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID58124803
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(OC)c(Br)cc21
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(16)12-9-7-10(14)11(17-2)6-8(9)4-5-15-12/h6-7,12,15H,3-5H2,1-2H3
InChIKeySBTBCWIAGSJCAT-UHFFFAOYSA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 58124803) is ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCOC(=O)C1NCCc2cc(OC)c(Br)cc21.
What is the InChIKey of ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is SBTBCWIAGSJCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(16)12-9-7-10(14)11(17-2)6-8(9)4-5-15-12/h6-7,12,15H,3-5H2,1-2H3.
What are the key properties of ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 58124803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).