2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C12H15NO3 — CID 18759834

IUPAC2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1ccc2c(c1)CCN(CC(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-16-11-3-2-10-7-13(8-12(14)15)5-4-9(10)6-11/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyPNUKFQFAUOLFAF-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.14
Rot. Bonds3

About 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 18759834) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID18759834
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1ccc2c(c1)CCN(CC(=O)O)C2
InChIInChI=1S/C12H15NO3/c1-16-11-3-2-10-7-13(8-12(14)15)5-4-9(10)6-11/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyPNUKFQFAUOLFAF-UHFFFAOYSA-N
XLogP1.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86842865
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 18759834) is 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is COc1ccc2c(c1)CCN(CC(=O)O)C2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is PNUKFQFAUOLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11-3-2-10-7-13(8-12(14)15)5-4-9(10)6-11/h2-3,6H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 221.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 18759834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).