2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid

C27H27NO5 — CID 158988119

IUPAC2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O.O=C(O)CCc1ccccc1
InChIInChI=1S/C18H17NO3.C9H10O2/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16H,10-12H2,(H,21,22);1-5H,6-7H2,(H,10,11)
InChIKeyJPVCQESIBAUCQE-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.08
Rot. Bonds7

About 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid (PubChem CID 158988119) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid
PubChem CID158988119
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O.O=C(O)CCc1ccccc1
InChIInChI=1S/C18H17NO3.C9H10O2/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16H,10-12H2,(H,21,22);1-5H,6-7H2,(H,10,11)
InChIKeyJPVCQESIBAUCQE-UHFFFAOYSA-N
XLogP4.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
CID 83084304
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid
CID 23559819
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-[(2R)-1-oxo-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]-3H-isoindol-1-one
CID 92688562
(2R)-N-benzyl-N-methyl-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688497
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(2-phenylethyl)acetamide
CID 6622459
lanthanum;3-phenylpropanoic acid
CID 174887955
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid?
The IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid (CID 158988119) is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid?
The canonical SMILES for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O.O=C(O)CCc1ccccc1.
What is the InChIKey of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid?
The InChIKey is JPVCQESIBAUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C9H10O2/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16H,10-12H2,(H,21,22);1-5H,6-7H2,(H,10,11).
What are the key properties of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid?
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid is sourced from PubChem (CID 158988119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).