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

C21H23NO3 — CID 119212837

IUPAC2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCC(CC(=O)N1CCc2ccccc2C1C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-15(16-8-4-3-5-9-16)14-19(23)22-13-12-17-10-6-7-11-18(17)20(22)21(24)25/h3-11,15,20H,2,12-14H2,1H3,(H,24,25)
InChIKeyLEEWIUJQYDCHKN-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.78
Rot. Bonds5

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

2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212837) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212837
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCC(CC(=O)N1CCc2ccccc2C1C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-15(16-8-4-3-5-9-16)14-19(23)22-13-12-17-10-6-7-11-18(17)20(22)21(24)25/h3-11,15,20H,2,12-14H2,1H3,(H,24,25)
InChIKeyLEEWIUJQYDCHKN-UHFFFAOYSA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212837) is 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCC(CC(=O)N1CCc2ccccc2C1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LEEWIUJQYDCHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-15(16-8-4-3-5-9-16)14-19(23)22-13-12-17-10-6-7-11-18(17)20(22)21(24)25/h3-11,15,20H,2,12-14H2,1H3,(H,24,25).
What are the key properties of 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).