8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H33Cl2N3O — CID 25190580

About 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190580) has the molecular formula C30H33Cl2N3O and a molecular weight of 522.52 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 25190580
• Molecular Formula: C30H33Cl2N3O
• Molecular Weight: 522.52 g/mol
• Exact Mass: 521.20
• IUPAC Name: 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
• InChI: InChI=1S/C30H33Cl2N3O/c1-2-3-19-34-22-35(23-11-5-4-6-12-23)30(29(34)36)17-20-33(21-18-30)28(24-13-7-9-15-26(24)31)25-14-8-10-16-27(25)32/h4-16,28H,2-3,17-22H2,1H3
• InChIKey: LDOWXIWCYWICLF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190580) is 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O.

What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is LDOWXIWCYWICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O/c1-2-3-19-34-22-35(23-11-5-4-6-12-23)30(29(34)36)17-20-33(21-18-30)28(24-13-7-9-15-26(24)31)25-14-8-10-16-27(25)32/h4-16,28H,2-3,17-22H2,1H3.

What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 522.52 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis(2-chlorophenyl)methyl]-3-butyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).