2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid

C22H25NO3 — CID 123677976

IUPAC2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
SMILESCCCC(CC(=O)N1CCc2ccccc2C1c1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO3/c1-2-8-18(22(25)26)15-20(24)23-14-13-16-9-6-7-12-19(16)21(23)17-10-4-3-5-11-17/h3-7,9-12,18,21H,2,8,13-15H2,1H3,(H,25,26)
InChIKeyNUBSBHUQFNRTNN-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid

2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid (PubChem CID 123677976) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
PubChem CID123677976
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
SMILESCCCC(CC(=O)N1CCc2ccccc2C1c1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO3/c1-2-8-18(22(25)26)15-20(24)23-14-13-16-9-6-7-12-19(16)21(23)17-10-4-3-5-11-17/h3-7,9-12,18,21H,2,8,13-15H2,1H3,(H,25,26)
InChIKeyNUBSBHUQFNRTNN-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
CID 123273688
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid (CID 123677976) is 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid is CCCC(CC(=O)N1CCc2ccccc2C1c1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid?
The InChIKey is NUBSBHUQFNRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-8-18(22(25)26)15-20(24)23-14-13-16-9-6-7-12-19(16)21(23)17-10-4-3-5-11-17/h3-7,9-12,18,21H,2,8,13-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid?
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).