1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid

C12H15NO4 — CID 174431964

IUPAC1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCOC1(OC)NCC(C(=O)O)=C2C=CCC=C21
InChIInChI=1S/C12H15NO4/c1-16-12(17-2)10-6-4-3-5-8(10)9(7-13-12)11(14)15/h3,5-6,13H,4,7H2,1-2H3,(H,14,15)
InChIKeyDYMWSEHPMSVWBI-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.80
Rot. Bonds3

About 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid

1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 174431964) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID174431964
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCOC1(OC)NCC(C(=O)O)=C2C=CCC=C21
InChIInChI=1S/C12H15NO4/c1-16-12(17-2)10-6-4-3-5-8(10)9(7-13-12)11(14)15/h3,5-6,13H,4,7H2,1-2H3,(H,14,15)
InChIKeyDYMWSEHPMSVWBI-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid (CID 174431964) is 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid is COC1(OC)NCC(C(=O)O)=C2C=CCC=C21.
What is the InChIKey of 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is DYMWSEHPMSVWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-12(17-2)10-6-4-3-5-8(10)9(7-13-12)11(14)15/h3,5-6,13H,4,7H2,1-2H3,(H,14,15).
What are the key properties of 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid?
1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-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 1,1-dimethoxy-3,7-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 174431964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).