1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

C26H32ClN3O6 — CID 3815535

About 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (PubChem CID 3815535) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
• PubChem CID: 3815535
• Molecular Formula: C26H32ClN3O6
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
• SMILES: COc1cc(C(=O)N2CCC3(CCN(C(=O)Cc4ccc(OC)c(OC)c4OC)C3)CC2)cc(Cl)n1
• InChI: InChI=1S/C26H32ClN3O6/c1-33-19-6-5-17(23(35-3)24(19)36-4)15-22(31)30-12-9-26(16-30)7-10-29(11-8-26)25(32)18-13-20(27)28-21(14-18)34-2/h5-6,13-14H,7-12,15-16H2,1-4H3
• InChIKey: WBRIFRAKIUWSNQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,3,4-trimethoxyphenyl)ethanone?

The IUPAC name of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (CID 3815535) is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.

What is the SMILES notation for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?

The canonical SMILES for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone is COc1cc(C(=O)N2CCC3(CCN(C(=O)Cc4ccc(OC)c(OC)c4OC)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-(2,3,4-trimethoxyphenyl)ethanone?

The InChIKey is WBRIFRAKIUWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O6/c1-33-19-6-5-17(23(35-3)24(19)36-4)15-22(31)30-12-9-26(16-30)7-10-29(11-8-26)25(32)18-13-20(27)28-21(14-18)34-2/h5-6,13-14H,7-12,15-16H2,1-4H3.

What are the key properties of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone has a molecular weight of 518.01 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,3,4-trimethoxyphenyl)ethanone is sourced from PubChem (CID 3815535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).