3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C25H38N4O6S — CID 134535012

About 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134535012) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 134535012
• Molecular Formula: C25H38N4O6S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(O)cc3N3CCOCC3)CC1)OC2=O
• InChI: InChI=1S/C25H38N4O6S/c1-36(32,33)29-8-5-25(6-9-29)19-21(35-24(25)31)4-7-26-10-12-27(13-11-26)22-3-2-20(30)18-23(22)28-14-16-34-17-15-28/h2-3,18,21,30H,4-17,19H2,1H3
• InChIKey: GJSVNOXOFCWREM-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134535012) is 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(O)cc3N3CCOCC3)CC1)OC2=O.

What is the InChIKey of 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is GJSVNOXOFCWREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-36(32,33)29-8-5-25(6-9-29)19-21(35-24(25)31)4-7-26-10-12-27(13-11-26)22-3-2-20(30)18-23(22)28-14-16-34-17-15-28/h2-3,18,21,30H,4-17,19H2,1H3.

What are the key properties of 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?

3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 522.67 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134535012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).