N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide

C28H28ClN3O5 — CID 171697442

About N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide

N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide (PubChem CID 171697442) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
• PubChem CID: 171697442
• Molecular Formula: C28H28ClN3O5
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide
• SMILES: COc1cc(C(=O)N2CCC(c3ccc(NC(=O)CC4COc5ccccc5O4)cc3)CC2)cc(Cl)n1
• InChI: InChI=1S/C28H28ClN3O5/c1-35-27-15-20(14-25(29)31-27)28(34)32-12-10-19(11-13-32)18-6-8-21(9-7-18)30-26(33)16-22-17-36-23-4-2-3-5-24(23)37-22/h2-9,14-15,19,22H,10-13,16-17H2,1H3,(H,30,33)
• InChIKey: AJOBNCYIRJTMOT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?

The IUPAC name of N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide (CID 171697442) is N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide.

What is the SMILES notation for N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?

The canonical SMILES for N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide is COc1cc(C(=O)N2CCC(c3ccc(NC(=O)CC4COc5ccccc5O4)cc3)CC2)cc(Cl)n1.

What is the InChIKey of N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?

The InChIKey is AJOBNCYIRJTMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-35-27-15-20(14-25(29)31-27)28(34)32-12-10-19(11-13-32)18-6-8-21(9-7-18)30-26(33)16-22-17-36-23-4-2-3-5-24(23)37-22/h2-9,14-15,19,22H,10-13,16-17H2,1H3,(H,30,33).

What are the key properties of N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide?

N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide has a molecular weight of 522.00 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)acetamide is sourced from PubChem (CID 171697442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).