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

C18H22N2O4 — CID 2677102

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H22N2O4/c1-24-15-9-5-2-6-12(15)10-19-16(21)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h2,5-6,9,13-14H,3-4,7-8,10-11H2,1H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyHLZYKQARLFAJTB-ZIAGYGMSSA-N
MW330.38 g/mol
LogP1.49
Rot. Bonds5

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

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 2677102) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID2677102
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H22N2O4/c1-24-15-9-5-2-6-12(15)10-19-16(21)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h2,5-6,9,13-14H,3-4,7-8,10-11H2,1H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyHLZYKQARLFAJTB-ZIAGYGMSSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.49
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-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171704523
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-(2-formylpiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 62654429
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
2-(4-fluoropiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171701323
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55398022
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 78963608
(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124820080
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56500927

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 2677102) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is HLZYKQARLFAJTB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-15-9-5-2-6-12(15)10-19-16(21)11-20-17(22)13-7-3-4-8-14(13)18(20)23/h2,5-6,9,13-14H,3-4,7-8,10-11H2,1H3,(H,19,21)/t13-,14-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 330.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2677102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).