6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid

C12H13NO4 — CID 12705996

IUPAC6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)=NCC2
InChIInChI=1S/C12H13NO4/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyKMBPSRRVQVVRQL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.13
Rot. Bonds3

About 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid

6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid (PubChem CID 12705996) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid
PubChem CID12705996
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)=NCC2
InChIInChI=1S/C12H13NO4/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyKMBPSRRVQVVRQL-UHFFFAOYSA-N
XLogP1.13
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid (CID 12705996) is 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)=NCC2.
What is the InChIKey of 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is KMBPSRRVQVVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid?
6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 12705996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).