(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate

C24H25N3O7 — CID 146455526

IUPAC(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccccc1)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C24H25N3O7/c1-23(2,3)32-22(29)26-24(4,15-16-9-6-5-7-10-16)21(28)34-33-19-13-12-18(27(30)31)17-11-8-14-25-20(17)19/h5-14H,15H2,1-4H3,(H,26,29)
InChIKeyAAROADIDONBODI-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.51
Rot. Bonds7

About (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate

(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate (PubChem CID 146455526) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
PubChem CID146455526
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccccc1)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C24H25N3O7/c1-23(2,3)32-22(29)26-24(4,15-16-9-6-5-7-10-16)21(28)34-33-19-13-12-18(27(30)31)17-11-8-14-25-20(17)19/h5-14H,15H2,1-4H3,(H,26,29)
InChIKeyAAROADIDONBODI-UHFFFAOYSA-N
XLogP4.51
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23738451
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
CID 146455539
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
N-(2-benzylphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 9450716
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate?
The IUPAC name of (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate (CID 146455526) is (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate.
What is the SMILES notation for (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate?
The canonical SMILES for (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate is CC(C)(C)OC(=O)NC(C)(Cc1ccccc1)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate?
The InChIKey is AAROADIDONBODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-23(2,3)32-22(29)26-24(4,15-16-9-6-5-7-10-16)21(28)34-33-19-13-12-18(27(30)31)17-11-8-14-25-20(17)19/h5-14H,15H2,1-4H3,(H,26,29).
What are the key properties of (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate?
(5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate has a molecular weight of 467.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropaneperoxoate is sourced from PubChem (CID 146455526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).