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

C21H21N3O3 — CID 97082969

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C21H21N3O3/c25-19(13-24-20(26)16-8-4-5-9-17(16)21(24)27)23-18-11-10-15(12-22-18)14-6-2-1-3-7-14/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyJTMSHLKWUMJKFZ-IRXDYDNUSA-N
MW363.42 g/mol
LogP2.86
Rot. Bonds4

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

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide (PubChem CID 97082969) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
PubChem CID97082969
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C21H21N3O3/c25-19(13-24-20(26)16-8-4-5-9-17(16)21(24)27)23-18-11-10-15(12-22-18)14-6-2-1-3-7-14/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyJTMSHLKWUMJKFZ-IRXDYDNUSA-N
XLogP2.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-phenyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide (CID 97082969) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-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-phenyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(-c2ccccc2)cn1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide?
The InChIKey is JTMSHLKWUMJKFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(13-24-20(26)16-8-4-5-9-17(16)21(24)27)23-18-11-10-15(12-22-18)14-6-2-1-3-7-14/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,25)/t16-,17-/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-phenyl-2-pyridinyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.86, 4 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-phenyl-2-pyridinyl)acetamide is sourced from PubChem (CID 97082969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).