N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide

C24H23N3O6 — CID 2978207

IUPACN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
SMILESCc1ccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H23N3O6/c1-15-10-12-16(13-11-15)21(28)14-25(22(29)19-8-4-5-9-20(19)27(32)33)26-23(30)17-6-2-3-7-18(17)24(26)31/h4-5,8-13,17-18H,2-3,6-7,14H2,1H3
InChIKeyFNWLZPCKWKIYAM-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.32
Rot. Bonds6

About N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide

N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide (PubChem CID 2978207) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
PubChem CID2978207
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
SMILESCc1ccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H23N3O6/c1-15-10-12-16(13-11-15)21(28)14-25(22(29)19-8-4-5-9-20(19)27(32)33)26-23(30)17-6-2-3-7-18(17)24(26)31/h4-5,8-13,17-18H,2-3,6-7,14H2,1H3
InChIKeyFNWLZPCKWKIYAM-UHFFFAOYSA-N
XLogP3.32
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.32
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

N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
CID 124579541
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 124579574
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572644
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3350667
2-[cyclopentyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795211
N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
CID 80652468
N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
CID 124579667
4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 124716876
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide
CID 66574092

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide?
The IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide (CID 2978207) is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide is Cc1ccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide?
The InChIKey is FNWLZPCKWKIYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-15-10-12-16(13-11-15)21(28)14-25(22(29)19-8-4-5-9-20(19)27(32)33)26-23(30)17-6-2-3-7-18(17)24(26)31/h4-5,8-13,17-18H,2-3,6-7,14H2,1H3.
What are the key properties of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide?
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide has a molecular weight of 449.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide is sourced from PubChem (CID 2978207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).