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

C31H35Cl2N3O — CID 25190581

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

8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190581) has the molecular formula C31H35Cl2N3O and a molecular weight of 536.55 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 25190581
• Molecular Formula: C31H35Cl2N3O
• Molecular Weight: 536.55 g/mol
• Exact Mass: 535.22
• IUPAC Name: 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
• InChI: InChI=1S/C31H35Cl2N3O/c1-23(2)16-19-35-22-36(24-10-4-3-5-11-24)31(30(35)37)17-20-34(21-18-31)29(25-12-6-8-14-27(25)32)26-13-7-9-15-28(26)33/h3-15,23,29H,16-22H2,1-2H3
• InChIKey: XCHMPVBATAQYON-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	7.27
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-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190581) is 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

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

The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O.

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

The InChIKey is XCHMPVBATAQYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O/c1-23(2)16-19-35-22-36(24-10-4-3-5-11-24)31(30(35)37)17-20-34(21-18-31)29(25-12-6-8-14-27(25)32)26-13-7-9-15-28(26)33/h3-15,23,29H,16-22H2,1-2H3.

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

8-[bis(2-chlorophenyl)methyl]-3-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 536.55 g/mol, XLogP of 7.27, 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-(3-methylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).