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

C13H17NO3 — CID 82582196

IUPAC2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)CCN(C(C)C(=O)O)C2
InChIInChI=1S/C13H17NO3/c1-9(13(15)16)14-6-5-10-7-12(17-2)4-3-11(10)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDOJAGRMFDOKPPS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.53
Rot. Bonds3

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

2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (PubChem CID 82582196) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
PubChem CID82582196
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)CCN(C(C)C(=O)O)C2
InChIInChI=1S/C13H17NO3/c1-9(13(15)16)14-6-5-10-7-12(17-2)4-3-11(10)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDOJAGRMFDOKPPS-UHFFFAOYSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
(2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-N,N-dimethylpropanamide
CID 95299825
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
CID 138003859
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
CID 97188502
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-oxopentanamide
CID 130441906
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (CID 82582196) is 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is COc1ccc2c(c1)CCN(C(C)C(=O)O)C2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The InChIKey is DOJAGRMFDOKPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(15)16)14-6-5-10-7-12(17-2)4-3-11(10)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.53, 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)propanoic acid is sourced from PubChem (CID 82582196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).