3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid

C15H21NO3 — CID 116995784

IUPAC3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
SMILESCOc1ccc2c(c1)C(C(C)CC(=O)O)N(C)CC2
InChIInChI=1S/C15H21NO3/c1-10(8-14(17)18)15-13-9-12(19-3)5-4-11(13)6-7-16(15)2/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyHZOWONMJLOQJAK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.34
Rot. Bonds4

About 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid

3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid (PubChem CID 116995784) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
PubChem CID116995784
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
SMILESCOc1ccc2c(c1)C(C(C)CC(=O)O)N(C)CC2
InChIInChI=1S/C15H21NO3/c1-10(8-14(17)18)15-13-9-12(19-3)5-4-11(13)6-7-16(15)2/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyHZOWONMJLOQJAK-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-(methylamino)acetic acid
CID 116995834
2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995782
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995793
4-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-amine
CID 116995755
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995688
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995754
2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995809
2-amino-2-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanol
CID 116995713
(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
CID 102574394
2-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-methylbutan-1-amine
CID 116995732
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid?
The IUPAC name of 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid (CID 116995784) is 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid.
What is the SMILES notation for 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid?
The canonical SMILES for 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid is COc1ccc2c(c1)C(C(C)CC(=O)O)N(C)CC2.
What is the InChIKey of 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid?
The InChIKey is HZOWONMJLOQJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(8-14(17)18)15-13-9-12(19-3)5-4-11(13)6-7-16(15)2/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid?
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid is sourced from PubChem (CID 116995784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).