4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide

C27H28N2O5 — CID 23584992

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O5/c1-17(18-6-8-20(9-7-18)21-10-12-23(30)13-11-21)28-26(33)24(31)25(32)27(34)29-15-14-19-4-2-3-5-22(19)16-29/h2-13,17,24-25,30-32H,14-16H2,1H3,(H,28,33)
InChIKeyLOXYULDJQLMPSK-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.54
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide (PubChem CID 23584992) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
PubChem CID23584992
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O5/c1-17(18-6-8-20(9-7-18)21-10-12-23(30)13-11-21)28-26(33)24(31)25(32)27(34)29-15-14-19-4-2-3-5-22(19)16-29/h2-13,17,24-25,30-32H,14-16H2,1H3,(H,28,33)
InChIKeyLOXYULDJQLMPSK-UHFFFAOYSA-N
XLogP2.54
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
CID 89352000
(2R,3R)-N-[(1R)-1-(4-benzylphenyl)ethyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;ethane
CID 143479213
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide
CID 71178647
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
CID 143154945
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 160809897
4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide
CID 70330156
N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108871103
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 59365210
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide (CID 23584992) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide is CC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide?
The InChIKey is LOXYULDJQLMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17(18-6-8-20(9-7-18)21-10-12-23(30)13-11-21)28-26(33)24(31)25(32)27(34)29-15-14-19-4-2-3-5-22(19)16-29/h2-13,17,24-25,30-32H,14-16H2,1H3,(H,28,33).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide has a molecular weight of 460.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 23584992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).