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

C24H25ClN4O5 — CID 51561886

IUPAC2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C24H25ClN4O5/c1-14-6-7-15(25)12-21(14)27-22(30)19-13-16(29(33)34)8-9-20(19)26-10-11-28-23(31)17-4-2-3-5-18(17)24(28)32/h6-9,12-13,17-18,26H,2-5,10-11H2,1H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyZYNABXIOFZNARH-ROUUACIJSA-N
MW484.94 g/mol
LogP4.40
Rot. Bonds7

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

2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide (PubChem CID 51561886) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide
PubChem CID51561886
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C24H25ClN4O5/c1-14-6-7-15(25)12-21(14)27-22(30)19-13-16(29(33)34)8-9-20(19)26-10-11-28-23(31)17-4-2-3-5-18(17)24(28)32/h6-9,12-13,17-18,26H,2-5,10-11H2,1H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyZYNABXIOFZNARH-ROUUACIJSA-N
XLogP4.40
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
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-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
CID 2968761
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
CID 7348915
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40572815
2-methyl-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 60594295
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
N-(2-fluoro-5-methylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide (CID 51561886) is 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide is Cc1ccc(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide?
The InChIKey is ZYNABXIOFZNARH-ROUUACIJSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-14-6-7-15(25)12-21(14)27-22(30)19-13-16(29(33)34)8-9-20(19)26-10-11-28-23(31)17-4-2-3-5-18(17)24(28)32/h6-9,12-13,17-18,26H,2-5,10-11H2,1H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide?
2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide has a molecular weight of 484.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 51561886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).