2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione

C30H22N4O5 — CID 132572475

IUPAC2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@H]2[C@H](/C(=N/c3ccc([N+](=O)[O-])cc3)c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H22N4O5/c1-39-23-17-11-20(12-18-23)27-28(32(27)33-29(35)24-9-5-6-10-25(24)30(33)36)26(19-7-3-2-4-8-19)31-21-13-15-22(16-14-21)34(37)38/h2-18,27-28H,1H3/b31-26+/t27-,28-,32?/m0/s1
InChIKeyADCRODBJBRMXJQ-HGJBILEVSA-N
MW518.53 g/mol
LogP5.36
Rot. Bonds7

About 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione

2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione (PubChem CID 132572475) has the molecular formula C30H22N4O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
PubChem CID132572475
Molecular FormulaC30H22N4O5
Molecular Weight518.53 g/mol
Exact Mass518.16
IUPAC Name2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@H]2[C@H](/C(=N/c3ccc([N+](=O)[O-])cc3)c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H22N4O5/c1-39-23-17-11-20(12-18-23)27-28(32(27)33-29(35)24-9-5-6-10-25(24)30(33)36)26(19-7-3-2-4-8-19)31-21-13-15-22(16-14-21)34(37)38/h2-18,27-28H,1H3/b31-26+/t27-,28-,32?/m0/s1
InChIKeyADCRODBJBRMXJQ-HGJBILEVSA-N
XLogP5.36
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
CID 4779222
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione (CID 132572475) is 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione is COc1ccc([C@H]2[C@H](/C(=N/c3ccc([N+](=O)[O-])cc3)c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione?
The InChIKey is ADCRODBJBRMXJQ-HGJBILEVSA-N. The full InChI is InChI=1S/C30H22N4O5/c1-39-23-17-11-20(12-18-23)27-28(32(27)33-29(35)24-9-5-6-10-25(24)30(33)36)26(19-7-3-2-4-8-19)31-21-13-15-22(16-14-21)34(37)38/h2-18,27-28H,1H3/b31-26+/t27-,28-,32?/m0/s1.
What are the key properties of 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione?
2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione has a molecular weight of 518.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 132572475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).