2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one

C30H38BrN3O2 — CID 59999216

About 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one

2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 59999216) has the molecular formula C30H38BrN3O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 59999216
• Molecular Formula: C30H38BrN3O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: O=C(C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C30H38BrN3O2/c31-26-11-9-24(10-12-26)23-34-22-16-30(29(34)36)14-20-32(21-15-30)19-13-27(25-7-3-1-4-8-25)28(35)33-17-5-2-6-18-33/h1,3-4,7-12,27H,2,5-6,13-23H2
• InChIKey: IGZZSHACWRHMQW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one (CID 59999216) is 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one is O=C(C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1)N1CCCCC1.

What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is IGZZSHACWRHMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O2/c31-26-11-9-24(10-12-26)23-34-22-16-30(29(34)36)14-20-32(21-15-30)19-13-27(25-7-3-1-4-8-25)28(35)33-17-5-2-6-18-33/h1,3-4,7-12,27H,2,5-6,13-23H2.

What are the key properties of 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 552.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59999216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).