1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane

C26H47N3OS — CID 170066634

About 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane

1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane (PubChem CID 170066634) has the molecular formula C26H47N3OS and a molecular weight of 449.75 g/mol. Its IUPAC name is 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane.

Molecular Properties

• Compound Name: 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane
• PubChem CID: 170066634
• Molecular Formula: C26H47N3OS
• Molecular Weight: 449.75 g/mol
• Exact Mass: 449.34
• IUPAC Name: 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane
• SMILES: CC(C)N1CCCC2(CC(SN3CCC(C4CCC5(CCOC5)N4C(C)C)CC3)C2)C1
• InChI: InChI=1S/C26H47N3OS/c1-20(2)27-12-5-9-25(18-27)16-23(17-25)31-28-13-7-22(8-14-28)24-6-10-26(11-15-30-19-26)29(24)21(3)4/h20-24H,5-19H2,1-4H3
• InChIKey: XTCSKAJBLXODCH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 18.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.75
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane?

The IUPAC name of 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane (CID 170066634) is 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane.

What is the SMILES notation for 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane?

The canonical SMILES for 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane is CC(C)N1CCCC2(CC(SN3CCC(C4CCC5(CCOC5)N4C(C)C)CC3)C2)C1.

What is the InChIKey of 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane?

The InChIKey is XTCSKAJBLXODCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3OS/c1-20(2)27-12-5-9-25(18-27)16-23(17-25)31-28-13-7-22(8-14-28)24-6-10-26(11-15-30-19-26)29(24)21(3)4/h20-24H,5-19H2,1-4H3.

What are the key properties of 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane?

1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane has a molecular weight of 449.75 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-2-[1-[(6-propan-2-yl-6-azaspiro[3.5]nonan-2-yl)sulfanyl]piperidin-4-yl]-7-oxa-1-azaspiro[4.4]nonane is sourced from PubChem (CID 170066634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).