4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide

C24H24N2O3 — CID 11947051

IUPAC4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)cc2)c1
InChIInChI=1S/C24H24N2O3/c1-14-11-15(2)13-18(12-14)25-22(27)17-7-9-19(10-8-17)26-23(28)20-6-4-5-16(3)21(20)24(26)29/h4-5,7-13,16,20-21H,6H2,1-3H3,(H,25,27)/t16-,20-,21-/m0/s1
InChIKeyIRCAHNQMDNYJAC-NDXORKPFSA-N
MW388.47 g/mol
LogP4.26
Rot. Bonds3

About 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide

4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide (PubChem CID 11947051) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
PubChem CID11947051
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)cc2)c1
InChIInChI=1S/C24H24N2O3/c1-14-11-15(2)13-18(12-14)25-22(27)17-7-9-19(10-8-17)26-23(28)20-6-4-5-16(3)21(20)24(26)29/h4-5,7-13,16,20-21H,6H2,1-3H3,(H,25,27)/t16-,20-,21-/m0/s1
InChIKeyIRCAHNQMDNYJAC-NDXORKPFSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide?
The IUPAC name of 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide (CID 11947051) is 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide is Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)cc2)c1.
What is the InChIKey of 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide?
The InChIKey is IRCAHNQMDNYJAC-NDXORKPFSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-14-11-15(2)13-18(12-14)25-22(27)17-7-9-19(10-8-17)26-23(28)20-6-4-5-16(3)21(20)24(26)29/h4-5,7-13,16,20-21H,6H2,1-3H3,(H,25,27)/t16-,20-,21-/m0/s1.
What are the key properties of 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide?
4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide is sourced from PubChem (CID 11947051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).