(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C27H41N3O4S — CID 153285786

About (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 153285786) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 153285786
• Molecular Formula: C27H41N3O4S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.28
• IUPAC Name: (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)C5CCCCC5)CC4)C(=O)O3)CC2)cc1
• InChI: InChI=1S/C27H41N3O4S/c1-22-7-9-23(10-8-22)29-19-17-28(18-20-29)14-11-24-21-27(26(31)34-24)12-15-30(16-13-27)35(32,33)25-5-3-2-4-6-25/h7-10,24-25H,2-6,11-21H2,1H3/t24-/m0/s1
• InChIKey: KDOXPDDODOMYHZ-DEOSSOPVSA-N
• XLogP: 3.57
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 153285786) is (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)C5CCCCC5)CC4)C(=O)O3)CC2)cc1.

What is the InChIKey of (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is KDOXPDDODOMYHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-22-7-9-23(10-8-22)29-19-17-28(18-20-29)14-11-24-21-27(26(31)34-24)12-15-30(16-13-27)35(32,33)25-5-3-2-4-6-25/h7-10,24-25H,2-6,11-21H2,1H3/t24-/m0/s1.

What are the key properties of (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 503.71 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 153285786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).