6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C28H40N4O3S — CID 139375807

About 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375807) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 139375807
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
• SMILES: CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)ccc2n1
• InChI: InChI=1S/C28H40N4O3S/c1-20(16-21-8-4-3-5-9-21)24(33)32-15-13-28(35,27(18-32)11-6-7-12-27)19-31-14-10-23-22(25(31)34)17-29-26(30-23)36-2/h10,14,17,20-21,35H,3-9,11-13,15-16,18-19H2,1-2H3/t20-,28?/m1/s1
• InChIKey: NZZIEWLKBYDRIR-HFLPEKOISA-N
• XLogP: 4.64
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 139375807) is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)ccc2n1.

What is the InChIKey of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

The InChIKey is NZZIEWLKBYDRIR-HFLPEKOISA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-20(16-21-8-4-3-5-9-21)24(33)32-15-13-28(35,27(18-32)11-6-7-12-27)19-31-14-10-23-22(25(31)34)17-29-26(30-23)36-2/h10,14,17,20-21,35H,3-9,11-13,15-16,18-19H2,1-2H3/t20-,28?/m1/s1.

What are the key properties of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?

6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 512.72 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).