4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide

C31H40BrN3O2 — CID 59999211

About 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide

4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide (PubChem CID 59999211) has the molecular formula C31H40BrN3O2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide.

Molecular Properties

• Compound Name: 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide
• PubChem CID: 59999211
• Molecular Formula: C31H40BrN3O2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 565.23
• IUPAC Name: 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide
• SMILES: O=C(NC1CCCCC1)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C31H40BrN3O2/c32-26-13-11-24(12-14-26)23-35-22-18-31(30(35)37)16-20-34(21-17-31)19-15-28(25-7-3-1-4-8-25)29(36)33-27-9-5-2-6-10-27/h1,3-4,7-8,11-14,27-28H,2,5-6,9-10,15-23H2,(H,33,36)
• InChIKey: RWWJIHWWGMUWQV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide?

The IUPAC name of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide (CID 59999211) is 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide.

What is the SMILES notation for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide?

The canonical SMILES for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide is O=C(NC1CCCCC1)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1.

What is the InChIKey of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide?

The InChIKey is RWWJIHWWGMUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN3O2/c32-26-13-11-24(12-14-26)23-35-22-18-31(30(35)37)16-20-34(21-17-31)19-15-28(25-7-3-1-4-8-25)29(36)33-27-9-5-2-6-10-27/h1,3-4,7-8,11-14,27-28H,2,5-6,9-10,15-23H2,(H,33,36).

What are the key properties of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide?

4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide has a molecular weight of 566.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-N-cyclohexyl-2-phenylbutanamide is sourced from PubChem (CID 59999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).