(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

C11H13NO4 — CID 6604742

IUPAC(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIInChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyXHGLVMDBZZZXDP-LLVKDONJSA-N
MW223.23 g/mol
LogP0.54
Rot. Bonds1

About (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (PubChem CID 6604742) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
PubChem CID6604742
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21
InChIInChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyXHGLVMDBZZZXDP-LLVKDONJSA-N
XLogP0.54
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (CID 6604742) is (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21.
What is the InChIKey of (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The InChIKey is XHGLVMDBZZZXDP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 6604742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).