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

C15H21NO3 — CID 116995688

IUPAC3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)CCN(C)C2CC(C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(15(17)18)8-14-13-5-4-12(19-3)9-11(13)6-7-16(14)2/h4-5,9-10,14H,6-8H2,1-3H3,(H,17,18)
InChIKeyMCAIZCKQEDQRPF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.34
Rot. Bonds4

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

3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid (PubChem CID 116995688) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
PubChem CID116995688
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)CCN(C)C2CC(C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(15(17)18)8-14-13-5-4-12(19-3)9-11(13)6-7-16(14)2/h4-5,9-10,14H,6-8H2,1-3H3,(H,17,18)
InChIKeyMCAIZCKQEDQRPF-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

3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995657
N-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]propan-2-amine
CID 116995663
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-1-ol
CID 116995680
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
(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
N-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]cyclopropanamine
CID 116995664
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995754
2-amino-2-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanol
CID 116995713
4-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-amine
CID 116995755
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
CID 116995784
2-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-methylbutan-1-amine
CID 116995732
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid (CID 116995688) is 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid is COc1ccc2c(c1)CCN(C)C2CC(C)C(=O)O.
What is the InChIKey of 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The InChIKey is MCAIZCKQEDQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(15(17)18)8-14-13-5-4-12(19-3)9-11(13)6-7-16(14)2/h4-5,9-10,14H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic 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-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116995688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).