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

C19H19N3O3 — CID 94820253

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc2ccccc2n1
InChIInChI=1S/C19H19N3O3/c23-17(21-16-10-9-12-5-1-4-8-15(12)20-16)11-22-18(24)13-6-2-3-7-14(13)19(22)25/h1,4-5,8-10,13-14H,2-3,6-7,11H2,(H,20,21,23)/t13-,14-/m0/s1
InChIKeyAVPBYDMTRXOPFF-KBPBESRZSA-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-2-ylacetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide (PubChem CID 94820253) 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-2-ylacetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
PubChem CID94820253
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-2-ylacetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc2ccccc2n1
InChIInChI=1S/C19H19N3O3/c23-17(21-16-10-9-12-5-1-4-8-15(12)20-16)11-22-18(24)13-6-2-3-7-14(13)19(22)25/h1,4-5,8-10,13-14H,2-3,6-7,11H2,(H,20,21,23)/t13-,14-/m0/s1
InChIKeyAVPBYDMTRXOPFF-KBPBESRZSA-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

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 97082969
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 98385049
N-quinolin-2-ylcyclopentanecarboxamide
CID 39959364
N-quinolin-2-yl-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51101284
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 40604553
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
CID 92863277
2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-quinolin-2-ylacetamide
CID 46654985
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
CID 120603377
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354

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-2-ylacetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide (CID 94820253) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide is O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc2ccccc2n1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide?
The InChIKey is AVPBYDMTRXOPFF-KBPBESRZSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-17(21-16-10-9-12-5-1-4-8-15(12)20-16)11-22-18(24)13-6-2-3-7-14(13)19(22)25/h1,4-5,8-10,13-14H,2-3,6-7,11H2,(H,20,21,23)/t13-,14-/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-2-ylacetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-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-2-ylacetamide is sourced from PubChem (CID 94820253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).