8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H31Cl2N3O — CID 53323950

About 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 53323950) has the molecular formula C29H31Cl2N3O and a molecular weight of 508.49 g/mol. Its IUPAC name is 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 53323950
• Molecular Formula: C29H31Cl2N3O
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.18
• IUPAC Name: 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C29H31Cl2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
• InChIKey: VYEDXRKISBSQCV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 53323950) is 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CC2.

What is the InChIKey of 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is VYEDXRKISBSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35).

What are the key properties of 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 508.49 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,4-bis(4-chlorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 53323950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).