6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid

C12H15NO6 — CID 142501007

IUPAC6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
SMILESCC1NC(C(=O)O)Cc2cc(O)c(O)cc21.O=CO
InChIInChI=1S/C11H13NO4.CH2O2/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16;2-1-3/h3-5,8,12-14H,2H2,1H3,(H,15,16);1H,(H,2,3)
InChIKeyVCUAXCZZLPGQOM-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.46
Rot. Bonds1

About 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid

6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid (PubChem CID 142501007) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
PubChem CID142501007
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
SMILESCC1NC(C(=O)O)Cc2cc(O)c(O)cc21.O=CO
InChIInChI=1S/C11H13NO4.CH2O2/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16;2-1-3/h3-5,8,12-14H,2H2,1H3,(H,15,16);1H,(H,2,3)
InChIKeyVCUAXCZZLPGQOM-UHFFFAOYSA-N
XLogP0.46
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid?
The IUPAC name of 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid (CID 142501007) is 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid.
What is the SMILES notation for 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid?
The canonical SMILES for 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid is CC1NC(C(=O)O)Cc2cc(O)c(O)cc21.O=CO.
What is the InChIKey of 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid?
The InChIKey is VCUAXCZZLPGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.CH2O2/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16;2-1-3/h3-5,8,12-14H,2H2,1H3,(H,15,16);1H,(H,2,3).
What are the key properties of 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid?
6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid has a molecular weight of 269.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid is sourced from PubChem (CID 142501007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).