2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C17H25NO2 — CID 104559333

IUPAC2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCCCCCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-11-18-12-10-15-14(13-18)8-7-9-16(15)17(19)20/h7-9H,2-6,10-13H2,1H3,(H,19,20)
InChIKeyLYIOLXUSUNQELJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.71
Rot. Bonds7

About 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559333) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559333
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCCCCCCN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-11-18-12-10-15-14(13-18)8-7-9-16(15)17(19)20/h7-9H,2-6,10-13H2,1H3,(H,19,20)
InChIKeyLYIOLXUSUNQELJ-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
decane;phthalic acid
CID 158763790
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559333) is 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCCCCCCN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is LYIOLXUSUNQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-6-11-18-12-10-15-14(13-18)8-7-9-16(15)17(19)20/h7-9H,2-6,10-13H2,1H3,(H,19,20).
What are the key properties of 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).