2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide

C19H19N3O3 — CID 92863277

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H19N3O3/c23-17(21-16-9-3-8-15-14(16)7-4-10-20-15)11-22-18(24)12-5-1-2-6-13(12)19(22)25/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,21,23)/t12-,13-/m0/s1
InChIKeyYZYPLGAFAFIWSB-STQMWFEESA-N
MW337.38 g/mol
LogP2.35
Rot. Bonds3

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide (PubChem CID 92863277) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
PubChem CID92863277
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H19N3O3/c23-17(21-16-9-3-8-15-14(16)7-4-10-20-15)11-22-18(24)12-5-1-2-6-13(12)19(22)25/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,21,23)/t12-,13-/m0/s1
InChIKeyYZYPLGAFAFIWSB-STQMWFEESA-N
XLogP2.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
N-quinolin-5-ylcyclohexanecarboxamide
CID 8873343
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926
2-(4-acetylpiperazin-1-yl)-N-quinolin-5-ylacetamide
CID 17428284
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
CID 94820253
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 51659294
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-quinolin-5-ylacetamide
CID 24619298
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
2-(4-benzyl-1,4-diazepan-1-yl)-N-quinolin-5-ylacetamide
CID 30297224

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide (CID 92863277) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide is O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc2ncccc12.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide?
The InChIKey is YZYPLGAFAFIWSB-STQMWFEESA-N. The full InChI is InChI=1S/C19H19N3O3/c23-17(21-16-9-3-8-15-14(16)7-4-10-20-15)11-22-18(24)12-5-1-2-6-13(12)19(22)25/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,21,23)/t12-,13-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide has a molecular weight of 337.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 92863277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).