(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C12H15NO4 — CID 854137

IUPAC(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C[C@@H](C(=O)O)NC2
InChIInChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyBWYXEHBJIMGDEB-VIFPVBQESA-N
MW237.25 g/mol
LogP0.80
Rot. Bonds3

About (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 854137) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID854137
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C[C@@H](C(=O)O)NC2
InChIInChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyBWYXEHBJIMGDEB-VIFPVBQESA-N
XLogP0.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 854137) is (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)C[C@@H](C(=O)O)NC2.
What is the InChIKey of (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is BWYXEHBJIMGDEB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 854137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).