3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C12H15NO3 — CID 118917610

IUPAC3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(CO)N(C(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-8-2-3-9-6-13(12(15)16)11(7-14)5-10(9)4-8/h2-4,11,14H,5-7H2,1H3,(H,15,16)
InChIKeyOWALLPZGAGVDHX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.39
Rot. Bonds1

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

3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118917610) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118917610
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(CO)N(C(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-8-2-3-9-6-13(12(15)16)11(7-14)5-10(9)4-8/h2-4,11,14H,5-7H2,1H3,(H,15,16)
InChIKeyOWALLPZGAGVDHX-UHFFFAOYSA-N
XLogP1.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118917610) is 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1ccc2c(c1)CC(CO)N(C(=O)O)C2.
What is the InChIKey of 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is OWALLPZGAGVDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-2-3-9-6-13(12(15)16)11(7-14)5-10(9)4-8/h2-4,11,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118917610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).