2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide

C29H44N6O3 — CID 58135282

About 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide

2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide (PubChem CID 58135282) has the molecular formula C29H44N6O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide
• PubChem CID: 58135282
• Molecular Formula: C29H44N6O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.35
• IUPAC Name: 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide
• SMILES: Cc1nc(-c2ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3CC4CCCCC4C3)c2)no1
• InChI: InChI=1S/C29H44N6O3/c1-20(2)9-8-14-30-27(36)18-34(26-15-23(13-12-21(26)3)29-31-22(4)38-32-29)19-28(37)33(5)35-16-24-10-6-7-11-25(24)17-35/h12-13,15,20,24-25H,6-11,14,16-19H2,1-5H3,(H,30,36)
• InChIKey: JUHDZMHABRPFRQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?

The IUPAC name of 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide (CID 58135282) is 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide.

What is the SMILES notation for 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?

The canonical SMILES for 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide is Cc1nc(-c2ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3CC4CCCCC4C3)c2)no1.

What is the InChIKey of 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?

The InChIKey is JUHDZMHABRPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O3/c1-20(2)9-8-14-30-27(36)18-34(26-15-23(13-12-21(26)3)29-31-22(4)38-32-29)19-28(37)33(5)35-16-24-10-6-7-11-25(24)17-35/h12-13,15,20,24-25H,6-11,14,16-19H2,1-5H3,(H,30,36).

What are the key properties of 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?

2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide has a molecular weight of 524.71 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).