2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H21NO3 — CID 104559322

IUPAC2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)(O)CCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-15(2,19)7-9-16-8-6-12-11(10-16)4-3-5-13(12)14(17)18/h3-5,19H,6-10H2,1-2H3,(H,17,18)
InChIKeyZZXIRQAIKAFOMB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.90
Rot. Bonds4

About 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559322) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559322
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)(O)CCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-15(2,19)7-9-16-8-6-12-11(10-16)4-3-5-13(12)14(17)18/h3-5,19H,6-10H2,1-2H3,(H,17,18)
InChIKeyZZXIRQAIKAFOMB-UHFFFAOYSA-N
XLogP1.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559336
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559322) is 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC(C)(O)CCN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ZZXIRQAIKAFOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,19)7-9-16-8-6-12-11(10-16)4-3-5-13(12)14(17)18/h3-5,19H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).