N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide

C18H20N2O3 — CID 101332447

IUPACN-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide
SMILESCC1=CC(C)[C@H]2C(=O)NC(=O)[C@H]2[C@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-10-8-11(2)16(15-14(10)17(22)20-18(15)23)19-13(21)9-12-6-4-3-5-7-12/h3-8,10,14-16H,9H2,1-2H3,(H,19,21)(H,20,22,23)/t10?,14-,15-,16+/m1/s1
InChIKeyIKOJDEOMHHHNLN-UNYZIJBGSA-N
MW312.37 g/mol
LogP1.20
Rot. Bonds3

About N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide

N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide (PubChem CID 101332447) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide
PubChem CID101332447
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide
SMILESCC1=CC(C)[C@H]2C(=O)NC(=O)[C@H]2[C@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-10-8-11(2)16(15-14(10)17(22)20-18(15)23)19-13(21)9-12-6-4-3-5-7-12/h3-8,10,14-16H,9H2,1-2H3,(H,19,21)(H,20,22,23)/t10?,14-,15-,16+/m1/s1
InChIKeyIKOJDEOMHHHNLN-UNYZIJBGSA-N
XLogP1.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide?
The IUPAC name of N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide (CID 101332447) is N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide is CC1=CC(C)[C@H]2C(=O)NC(=O)[C@H]2[C@H]1NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide?
The InChIKey is IKOJDEOMHHHNLN-UNYZIJBGSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10-8-11(2)16(15-14(10)17(22)20-18(15)23)19-13(21)9-12-6-4-3-5-7-12/h3-8,10,14-16H,9H2,1-2H3,(H,19,21)(H,20,22,23)/t10?,14-,15-,16+/m1/s1.
What are the key properties of N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide?
N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide has a molecular weight of 312.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aR)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-phenylacetamide is sourced from PubChem (CID 101332447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).