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

C15H21NO3 — CID 116995782

IUPAC2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)C(C(C)(C)C(=O)O)N(C)CC2
InChIInChI=1S/C15H21NO3/c1-15(2,14(17)18)13-12-9-11(19-4)6-5-10(12)7-8-16(13)3/h5-6,9,13H,7-8H2,1-4H3,(H,17,18)
InChIKeyPKAOSFLASNYTFV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.34
Rot. Bonds3

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

2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid (PubChem CID 116995782) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
PubChem CID116995782
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)C(C(C)(C)C(=O)O)N(C)CC2
InChIInChI=1S/C15H21NO3/c1-15(2,14(17)18)13-12-9-11(19-4)6-5-10(12)7-8-16(13)3/h5-6,9,13H,7-8H2,1-4H3,(H,17,18)
InChIKeyPKAOSFLASNYTFV-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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)propan-2-ol
CID 116995809
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995793
2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-(methylamino)acetic acid
CID 116995834
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
CID 116995784
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
methyl 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanoate
CID 116995594
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995688
2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995526
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)-2-methylpropan-1-amine
CID 116995754
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid (CID 116995782) is 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid is COc1ccc2c(c1)C(C(C)(C)C(=O)O)N(C)CC2.
What is the InChIKey of 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
The InChIKey is PKAOSFLASNYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,14(17)18)13-12-9-11(19-4)6-5-10(12)7-8-16(13)3/h5-6,9,13H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid?
2-(7-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, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116995782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).