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

C12H15NO4 — CID 129449773

IUPAC(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCN1C[C@H](O)c2cc(O)ccc2[C@H]1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17/h3-5,10-11,14-15H,2,6H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyAEZYBASQRZFBDR-QWRGUYRKSA-N
MW237.25 g/mol
LogP0.89
Rot. Bonds2

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

(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 129449773) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID129449773
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCN1C[C@H](O)c2cc(O)ccc2[C@H]1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17/h3-5,10-11,14-15H,2,6H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyAEZYBASQRZFBDR-QWRGUYRKSA-N
XLogP0.89
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 129449773) is (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCN1C[C@H](O)c2cc(O)ccc2[C@H]1C(=O)O.
What is the InChIKey of (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is AEZYBASQRZFBDR-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17/h3-5,10-11,14-15H,2,6H2,1H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 129449773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).