1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone

C25H28ClN3O5S — CID 3845789

About 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone (PubChem CID 3845789) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone.

Molecular Properties

• Compound Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone
• PubChem CID: 3845789
• Molecular Formula: C25H28ClN3O5S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.14
• IUPAC Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone
• SMILES: COc1cc(C(=O)N2CCC3(CCN(C(=O)CS(=O)(=O)C=Cc4ccccc4)C3)CC2)cc(Cl)n1
• InChI: InChI=1S/C25H28ClN3O5S/c1-34-22-16-20(15-21(26)27-22)24(31)28-11-8-25(9-12-28)10-13-29(18-25)23(30)17-35(32,33)14-7-19-5-3-2-4-6-19/h2-7,14-16H,8-13,17-18H2,1H3
• InChIKey: WKWUEBWPUVVFBY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 96.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
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 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone?

The IUPAC name of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone (CID 3845789) is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone.

What is the SMILES notation for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone?

The canonical SMILES for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone is COc1cc(C(=O)N2CCC3(CCN(C(=O)CS(=O)(=O)C=Cc4ccccc4)C3)CC2)cc(Cl)n1.

What is the InChIKey of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone?

The InChIKey is WKWUEBWPUVVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-34-22-16-20(15-21(26)27-22)24(31)28-11-8-25(9-12-28)10-13-29(18-25)23(30)17-35(32,33)14-7-19-5-3-2-4-6-19/h2-7,14-16H,8-13,17-18H2,1H3.

What are the key properties of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone?

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone has a molecular weight of 518.04 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone is sourced from PubChem (CID 3845789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).