[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate

C25H22N2O5 — CID 12031457

IUPAC[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-24(19-10-3-2-4-11-19)25(29)26-16-15-18-9-5-6-12-20(18)23(26)21-13-7-8-14-22(21)27(30)31/h2-14,23-24H,15-16H2,1H3/t23-,24-/m1/s1
InChIKeyJZWKQVVXNKXGAL-DNQXCXABSA-N
MW430.46 g/mol
LogP4.37
Rot. Bonds5

About [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate

[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 12031457) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID12031457
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-24(19-10-3-2-4-11-19)25(29)26-16-15-18-9-5-6-12-20(18)23(26)21-13-7-8-14-22(21)27(30)31/h2-14,23-24H,15-16H2,1H3/t23-,24-/m1/s1
InChIKeyJZWKQVVXNKXGAL-DNQXCXABSA-N
XLogP4.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91228845
[(1S)-2-[(4bR,9bS)-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl]-2-oxo-1-phenylethyl] acetate
CID 124853991
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686661
[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate
CID 11246580
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[(1S)-2-[(2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 78358171
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
1-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71417545
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate (CID 12031457) is [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@@H](C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is JZWKQVVXNKXGAL-DNQXCXABSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-17(28)32-24(19-10-3-2-4-11-19)25(29)26-16-15-18-9-5-6-12-20(18)23(26)21-13-7-8-14-22(21)27(30)31/h2-14,23-24H,15-16H2,1H3/t23-,24-/m1/s1.
What are the key properties of [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate?
[(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 430.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(1R)-1-(2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 12031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).