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

C16H21NO2 — CID 113426703

IUPAC2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC(C1CC1)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H21NO2/c1-2-15(11-6-7-11)17-9-8-13-12(10-17)4-3-5-14(13)16(18)19/h3-5,11,15H,2,6-10H2,1H3,(H,18,19)
InChIKeyGDCHLJPZURQYPN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.93
Rot. Bonds4

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

2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 113426703) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID113426703
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC(C1CC1)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H21NO2/c1-2-15(11-6-7-11)17-9-8-13-12(10-17)4-3-5-14(13)16(18)19/h3-5,11,15H,2,6-10H2,1H3,(H,18,19)
InChIKeyGDCHLJPZURQYPN-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[1-(furan-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559643
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-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559519
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559615
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 113426703) is 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCC(C1CC1)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is GDCHLJPZURQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-15(11-6-7-11)17-9-8-13-12(10-17)4-3-5-14(13)16(18)19/h3-5,11,15H,2,6-10H2,1H3,(H,18,19).
What are the key properties of 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 113426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).