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

C19H24N2O4 — CID 6567386

IUPACN-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)[C@H]3CC[C@H](C)C[C@H]3C2=O)C(C)=O)cc1
InChIInChI=1S/C19H24N2O4/c1-12-4-9-16-17(10-12)19(24)21(18(16)23)11-20(13(2)22)14-5-7-15(25-3)8-6-14/h5-8,12,16-17H,4,9-11H2,1-3H3/t12-,16-,17+/m0/s1
InChIKeyDAXUQOVKACVDEN-AFAVFJNCSA-N
MW344.41 g/mol
LogP2.43
Rot. Bonds4

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

N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 6567386) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
PubChem CID6567386
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC NameN-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)[C@H]3CC[C@H](C)C[C@H]3C2=O)C(C)=O)cc1
InChIInChI=1S/C19H24N2O4/c1-12-4-9-16-17(10-12)19(24)21(18(16)23)11-20(13(2)22)14-5-7-15(25-3)8-6-14/h5-8,12,16-17H,4,9-11H2,1-3H3/t12-,16-,17+/m0/s1
InChIKeyDAXUQOVKACVDEN-AFAVFJNCSA-N
XLogP2.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide (CID 6567386) is N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(N(CN2C(=O)[C@H]3CC[C@H](C)C[C@H]3C2=O)C(C)=O)cc1.
What is the InChIKey of N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is DAXUQOVKACVDEN-AFAVFJNCSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-4-9-16-17(10-12)19(24)21(18(16)23)11-20(13(2)22)14-5-7-15(25-3)8-6-14/h5-8,12,16-17H,4,9-11H2,1-3H3/t12-,16-,17+/m0/s1.
What are the key properties of N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide?
N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 344.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 6567386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).