2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide

C22H21N3O5 — CID 2969778

IUPAC2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1C(=O)C2CCC(c3ccccc3)CC2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c26-20(23-16-7-4-8-17(12-16)25(29)30)13-24-21(27)18-10-9-15(11-19(18)22(24)28)14-5-2-1-3-6-14/h1-8,12,15,18-19H,9-11,13H2,(H,23,26)
InChIKeyRPHSVRKAPNYPTL-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.10
Rot. Bonds5

About 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide

2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 2969778) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide
PubChem CID2969778
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1C(=O)C2CCC(c3ccccc3)CC2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c26-20(23-16-7-4-8-17(12-16)25(29)30)13-24-21(27)18-10-9-15(11-19(18)22(24)28)14-5-2-1-3-6-14/h1-8,12,15,18-19H,9-11,13H2,(H,23,26)
InChIKeyRPHSVRKAPNYPTL-UHFFFAOYSA-N
XLogP3.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-naphthalen-1-ylacetamide
CID 7480936
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 124764241
N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27557674
2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 51576091
N-(3-aminophenyl)-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetamide
CID 64836220
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 7800627
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 84571824
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 24654212

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide (CID 2969778) is 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide is O=C(CN1C(=O)C2CCC(c3ccccc3)CC2C1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is RPHSVRKAPNYPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-20(23-16-7-4-8-17(12-16)25(29)30)13-24-21(27)18-10-9-15(11-19(18)22(24)28)14-5-2-1-3-6-14/h1-8,12,15,18-19H,9-11,13H2,(H,23,26).
What are the key properties of 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide?
2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 407.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2969778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).