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

C23H28ClN5O3S — CID 3447082

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

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 3447082) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
• PubChem CID: 3447082
• Molecular Formula: C23H28ClN5O3S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
• SMILES: COc1cc(C(=O)N2CCC3(CCN(C(=O)CSc4nc(C)cc(C)n4)C3)CC2)cc(Cl)n1
• InChI: InChI=1S/C23H28ClN5O3S/c1-15-10-16(2)26-22(25-15)33-13-20(30)29-9-6-23(14-29)4-7-28(8-5-23)21(31)17-11-18(24)27-19(12-17)32-3/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: SYYCYVXZUQNYFY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 88.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	3.40
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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?

The IUPAC name of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 3447082) is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

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

The canonical SMILES for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is COc1cc(C(=O)N2CCC3(CCN(C(=O)CSc4nc(C)cc(C)n4)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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?

The InChIKey is SYYCYVXZUQNYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-15-10-16(2)26-22(25-15)33-13-20(30)29-9-6-23(14-29)4-7-28(8-5-23)21(31)17-11-18(24)27-19(12-17)32-3/h10-12H,4-9,13-14H2,1-3H3.

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

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 490.03 g/mol, XLogP of 3.40, 5 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-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 3447082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).