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

C15H20N2O3 — CID 104559030

IUPAC2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESNCCCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c16-8-2-1-6-14(18)17-9-7-12-11(10-17)4-3-5-13(12)15(19)20/h3-5H,1-2,6-10,16H2,(H,19,20)
InChIKeyNBUJKEBECYIBBK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.40
Rot. Bonds5

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

2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559030) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559030
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESNCCCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c16-8-2-1-6-14(18)17-9-7-12-11(10-17)4-3-5-13(12)15(19)20/h3-5H,1-2,6-10,16H2,(H,19,20)
InChIKeyNBUJKEBECYIBBK-UHFFFAOYSA-N
XLogP1.40
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
7-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)heptan-1-one
CID 60862584
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559030) is 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is NCCCCC(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is NBUJKEBECYIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-8-2-1-6-14(18)17-9-7-12-11(10-17)4-3-5-13(12)15(19)20/h3-5H,1-2,6-10,16H2,(H,19,20).
What are the key properties of 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).