2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide

C25H22N4O5 — CID 25363672

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C25H22N4O5/c30-20(15-28-21(31)18-13-7-8-14-19(18)22(28)32)27-29-23(33)25(26-24(29)34,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-12,18-19H,13-15H2,(H,26,34)(H,27,30)/t18-,19+
InChIKeyZHZAVYVHWNUHHA-KDURUIRLSA-N
MW458.47 g/mol
LogP1.46
Rot. Bonds5

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide (PubChem CID 25363672) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
PubChem CID25363672
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIInChI=1S/C25H22N4O5/c30-20(15-28-21(31)18-13-7-8-14-19(18)22(28)32)27-29-23(33)25(26-24(29)34,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-12,18-19H,13-15H2,(H,26,34)(H,27,30)/t18-,19+
InChIKeyZHZAVYVHWNUHHA-KDURUIRLSA-N
XLogP1.46
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24537010
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 41088709
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615515
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 92825814
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 32577424
(3R)-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40860589
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
N-(2-bromophenyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 4045289
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24556938

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide (CID 25363672) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide?
The InChIKey is ZHZAVYVHWNUHHA-KDURUIRLSA-N. The full InChI is InChI=1S/C25H22N4O5/c30-20(15-28-21(31)18-13-7-8-14-19(18)22(28)32)27-29-23(33)25(26-24(29)34,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-12,18-19H,13-15H2,(H,26,34)(H,27,30)/t18-,19+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide has a molecular weight of 458.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 25363672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).