2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C26H22N2O7 — CID 126004989

IUPAC2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N2O7/c29-24(20-11-6-12-22(13-20)28(32)33)17-34-25(30)23-14-19-9-4-5-10-21(19)15-27(23)26(31)35-16-18-7-2-1-3-8-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyLQQIJTURYJYBIC-QHCPKHFHSA-N
MW474.47 g/mol
LogP4.08
Rot. Bonds7

About 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 126004989) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID126004989
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H22N2O7/c29-24(20-11-6-12-22(13-20)28(32)33)17-34-25(30)23-14-19-9-4-5-10-21(19)15-27(23)26(31)35-16-18-7-2-1-3-8-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyLQQIJTURYJYBIC-QHCPKHFHSA-N
XLogP4.08
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66900643
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
CID 141371440
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 124630921
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1282303
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 126004989) is 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is LQQIJTURYJYBIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N2O7/c29-24(20-11-6-12-22(13-20)28(32)33)17-34-25(30)23-14-19-9-4-5-10-21(19)15-27(23)26(31)35-16-18-7-2-1-3-8-18/h1-13,23H,14-17H2/t23-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 474.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 126004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).