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

C17H23NO3 — CID 120517833

IUPAC2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)CC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-12(4-2)9-16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyJNEQJFCYAICCCG-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.85
Rot. Bonds5

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

2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517833) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120517833
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)CC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-12(4-2)9-16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyJNEQJFCYAICCCG-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414644
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517833) is 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(CC)CC(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JNEQJFCYAICCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-12(4-2)9-16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).