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

C16H19NO4 — CID 154746258

IUPAC2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOC(C(=O)N1CCc2c(cccc2C(=O)O)C1)C1CC1
InChIInChI=1S/C16H19NO4/c1-21-14(10-5-6-10)15(18)17-8-7-12-11(9-17)3-2-4-13(12)16(19)20/h2-4,10,14H,5-9H2,1H3,(H,19,20)
InChIKeyWLCGOYYLKAHEIM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds4

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

2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 154746258) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID154746258
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOC(C(=O)N1CCc2c(cccc2C(=O)O)C1)C1CC1
InChIInChI=1S/C16H19NO4/c1-21-14(10-5-6-10)15(18)17-8-7-12-11(9-17)3-2-4-13(12)16(19)20/h2-4,10,14H,5-9H2,1H3,(H,19,20)
InChIKeyWLCGOYYLKAHEIM-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426703
2-(thiolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557283
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 154746258) is 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is COC(C(=O)N1CCc2c(cccc2C(=O)O)C1)C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is WLCGOYYLKAHEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-14(10-5-6-10)15(18)17-8-7-12-11(9-17)3-2-4-13(12)16(19)20/h2-4,10,14H,5-9H2,1H3,(H,19,20).
What are the key properties of 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 154746258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).