2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide

C16H19N3O3 — CID 98385049

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc1
InChIInChI=1S/C16H19N3O3/c1-10-6-7-13(17-8-10)18-14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-8,11-12H,2-5,9H2,1H3,(H,17,18,20)/t11-,12-/m0/s1
InChIKeyDQGUCBMVTJLPTL-RYUDHWBXSA-N
MW301.35 g/mol
LogP1.50
Rot. Bonds3

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

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide (PubChem CID 98385049) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
PubChem CID98385049
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc1
InChIInChI=1S/C16H19N3O3/c1-10-6-7-13(17-8-10)18-14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-8,11-12H,2-5,9H2,1H3,(H,17,18,20)/t11-,12-/m0/s1
InChIKeyDQGUCBMVTJLPTL-RYUDHWBXSA-N
XLogP1.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 97082969
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
CID 94820253
2-(cyclopropylamino)-N-(5-methyl-2-pyridinyl)acetamide
CID 60842500
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 60536113
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 2708283
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 46813252
1-(cyclohexylmethyl)-3-(5-methyl-2-pyridinyl)urea
CID 108903057
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-(5-methyl-2-pyridinyl)-2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 92882745

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-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide (CID 98385049) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is DQGUCBMVTJLPTL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-6-7-13(17-8-10)18-14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-8,11-12H,2-5,9H2,1H3,(H,17,18,20)/t11-,12-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 301.35 g/mol, XLogP of 1.50, 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-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 98385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).