6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

C28H39N5O3 — CID 139414805

About 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 139414805) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 139414805
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CCC4(CCNC4)CC3)cc2=O)CC1)c1ccccc1
• InChI: InChI=1S/C28H39N5O3/c1-22(23-5-3-2-4-6-23)17-25(34)32-15-10-28(36,11-16-32)20-33-21-30-24(18-26(33)35)31-13-8-27(9-14-31)7-12-29-19-27/h2-6,18,21-22,29,36H,7-17,19-20H2,1H3/t22-/m1/s1
• InChIKey: LRDFDWLZMVJNFY-JOCHJYFZSA-N
• XLogP: 2.37
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 139414805) is 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CCC4(CCNC4)CC3)cc2=O)CC1)c1ccccc1.

What is the InChIKey of 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is LRDFDWLZMVJNFY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-22(23-5-3-2-4-6-23)17-25(34)32-15-10-28(36,11-16-32)20-33-21-30-24(18-26(33)35)31-13-8-27(9-14-31)7-12-29-19-27/h2-6,18,21-22,29,36H,7-17,19-20H2,1H3/t22-/m1/s1.

What are the key properties of 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 493.65 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).