2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione

C23H22N4O6 — CID 55942760

IUPAC2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1
InChIInChI=1S/C23H22N4O6/c1-14(26-22(30)18-4-3-5-19(27(32)33)20(18)23(26)31)21(29)25-12-10-24(11-13-25)17-8-6-16(7-9-17)15(2)28/h3-9,14H,10-13H2,1-2H3/t14-/m0/s1
InChIKeyURVFUTSIWIXINK-AWEZNQCLSA-N
MW450.45 g/mol
LogP2.13
Rot. Bonds5

About 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione

2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (PubChem CID 55942760) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
PubChem CID55942760
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1
InChIInChI=1S/C23H22N4O6/c1-14(26-22(30)18-4-3-5-19(27(32)33)20(18)23(26)31)21(29)25-12-10-24(11-13-25)17-8-6-16(7-9-17)15(2)28/h3-9,14H,10-13H2,1-2H3/t14-/m0/s1
InChIKeyURVFUTSIWIXINK-AWEZNQCLSA-N
XLogP2.13
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.13
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55944106
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 55341619
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (CID 55942760) is 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1.
What is the InChIKey of 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is URVFUTSIWIXINK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-14(26-22(30)18-4-3-5-19(27(32)33)20(18)23(26)31)21(29)25-12-10-24(11-13-25)17-8-6-16(7-9-17)15(2)28/h3-9,14H,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 450.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 55942760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).