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

C23H24N4O5 — CID 55944106

IUPAC2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)c1C
InChIInChI=1S/C23H24N4O5/c1-14-6-4-8-18(15(14)2)24-10-12-25(13-11-24)21(28)16(3)26-22(29)17-7-5-9-19(27(31)32)20(17)23(26)30/h4-9,16H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyFJVUUWALMKWYDL-INIZCTEOSA-N
MW436.47 g/mol
LogP2.54
Rot. Bonds4

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

2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (PubChem CID 55944106) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
PubChem CID55944106
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)c1C
InChIInChI=1S/C23H24N4O5/c1-14-6-4-8-18(15(14)2)24-10-12-25(13-11-24)21(28)16(3)26-22(29)17-7-5-9-19(27(31)32)20(17)23(26)30/h4-9,16H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyFJVUUWALMKWYDL-INIZCTEOSA-N
XLogP2.54
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55942760
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997
4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 55341619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (CID 55944106) is 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)c1C.
What is the InChIKey of 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is FJVUUWALMKWYDL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-14-6-4-8-18(15(14)2)24-10-12-25(13-11-24)21(28)16(3)26-22(29)17-7-5-9-19(27(31)32)20(17)23(26)30/h4-9,16H,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 436.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 55944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).