N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide

C25H20N2O5 — CID 71814647

IUPACN-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide
SMILESCN1C(=O)c2ccccc2[C@](O)([C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C25H20N2O5/c1-27-23(30)18-14-8-9-15-19(18)25(32,24(27)31)21(20(28)16-10-4-2-5-11-16)26-22(29)17-12-6-3-7-13-17/h2-15,21,32H,1H3,(H,26,29)/t21-,25+/m1/s1
InChIKeyIGHQWPPCEVEGGN-BWKNWUBXSA-N
MW428.44 g/mol
LogP2.17
Rot. Bonds5

About N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide

N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide (PubChem CID 71814647) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide
PubChem CID71814647
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC NameN-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide
SMILESCN1C(=O)c2ccccc2[C@](O)([C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C25H20N2O5/c1-27-23(30)18-14-8-9-15-19(18)25(32,24(27)31)21(20(28)16-10-4-2-5-11-16)26-22(29)17-12-6-3-7-13-17/h2-15,21,32H,1H3,(H,26,29)/t21-,25+/m1/s1
InChIKeyIGHQWPPCEVEGGN-BWKNWUBXSA-N
XLogP2.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide with MolForge

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Related Compounds

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N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
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CID 7281206
N-(3-methyl-2,6-dioxo-1,3-diazinan-4-yl)benzamide
CID 76851971
N-[1-(1,3-dioxoisoindol-2-yl)prop-2-enyl]benzamide
CID 132517578
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
N-[1-(ethylamino)-1,3-dioxo-3-phenylpropan-2-yl]benzamide
CID 131862132
N-[(1S)-1-(4-methyl-6-oxopyrimidin-1-yl)-2-oxo-2-phenylethyl]benzamide
CID 680358
N'-(3-ethyl-1-methyl-2-oxoindol-3-yl)benzohydrazide
CID 11197628

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide (CID 71814647) is N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide is CN1C(=O)c2ccccc2[C@](O)([C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O.
What is the InChIKey of N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide?
The InChIKey is IGHQWPPCEVEGGN-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-27-23(30)18-14-8-9-15-19(18)25(32,24(27)31)21(20(28)16-10-4-2-5-11-16)26-22(29)17-12-6-3-7-13-17/h2-15,21,32H,1H3,(H,26,29)/t21-,25+/m1/s1.
What are the key properties of N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide?
N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide has a molecular weight of 428.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S)-4-hydroxy-2-methyl-1,3-dioxoisoquinolin-4-yl]-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 71814647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).