[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C30H32N4O5 — CID 2394322

IUPAC[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C30H32N4O5/c1-18-13-20(3)24(14-19(18)2)25-15-26(34(32-25)21-9-5-4-6-10-21)31-27(35)17-39-28(36)16-33-29(37)22-11-7-8-12-23(22)30(33)38/h4-6,9-10,13-15,22-23H,7-8,11-12,16-17H2,1-3H3,(H,31,35)/t22-,23-/m1/s1
InChIKeyWMZFKJJLDXQNGS-DHIUTWEWSA-N
MW528.61 g/mol
LogP4.12
Rot. Bonds7

About [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 2394322) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID2394322
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1cc(C)c(-c2cc(NC(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C30H32N4O5/c1-18-13-20(3)24(14-19(18)2)25-15-26(34(32-25)21-9-5-4-6-10-21)31-27(35)17-39-28(36)16-33-29(37)22-11-7-8-12-23(22)30(33)38/h4-6,9-10,13-15,22-23H,7-8,11-12,16-17H2,1-3H3,(H,31,35)/t22-,23-/m1/s1
InChIKeyWMZFKJJLDXQNGS-DHIUTWEWSA-N
XLogP4.12
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] butanoate
CID 7890368
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51516405
2-(4-hydroxypiperidin-1-yl)-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 18196319
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 39903279
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 4-(hydroxymethyl)benzoate
CID 3330944
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906666
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906706
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 2394322) is [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is Cc1cc(C)c(-c2cc(NC(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is WMZFKJJLDXQNGS-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-18-13-20(3)24(14-19(18)2)25-15-26(34(32-25)21-9-5-4-6-10-21)31-27(35)17-39-28(36)16-33-29(37)22-11-7-8-12-23(22)30(33)38/h4-6,9-10,13-15,22-23H,7-8,11-12,16-17H2,1-3H3,(H,31,35)/t22-,23-/m1/s1.
What are the key properties of [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 528.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2394322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).