8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol

C23H34Cl3N5O4 — CID 118387916

About 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol

8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol (PubChem CID 118387916) has the molecular formula C23H34Cl3N5O4 and a molecular weight of 550.92 g/mol. Its IUPAC name is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

• Compound Name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
• PubChem CID: 118387916
• Molecular Formula: C23H34Cl3N5O4
• Molecular Weight: 550.92 g/mol
• Exact Mass: 549.17
• IUPAC Name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
• SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1.OC(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H31N5O2.C2H3Cl3O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;3-2(4,5)1(6)7/h5,8-9H,1-4,6-7,10-17H2;1,6-7H
• InChIKey: CJKVLVSJRONKJD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.92
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol?

The IUPAC name of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol (CID 118387916) is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol.

What is the SMILES notation for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol?

The canonical SMILES for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1.OC(O)C(Cl)(Cl)Cl.

What is the InChIKey of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol?

The InChIKey is CJKVLVSJRONKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.C2H3Cl3O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;3-2(4,5)1(6)7/h5,8-9H,1-4,6-7,10-17H2;1,6-7H.

What are the key properties of 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol?

8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol has a molecular weight of 550.92 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 118387916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).