N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C30H31BrN4O3 — CID 4089757

About N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 4089757) has the molecular formula C30H31BrN4O3 and a molecular weight of 575.51 g/mol. Its IUPAC name is N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• PubChem CID: 4089757
• Molecular Formula: C30H31BrN4O3
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.16
• IUPAC Name: N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Br)cc3)CC2)C1=O
• InChI: InChI=1S/C30H31BrN4O3/c1-32(20-23-8-4-2-5-9-23)27(36)21-34-22-35(26-10-6-3-7-11-26)30(29(34)38)16-18-33(19-17-30)28(37)24-12-14-25(31)15-13-24/h2-15H,16-22H2,1H3
• InChIKey: GTYWNQDDCUUAES-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 4089757) is N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Br)cc3)CC2)C1=O.

What is the InChIKey of N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The InChIKey is GTYWNQDDCUUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O3/c1-32(20-23-8-4-2-5-9-23)27(36)21-34-22-35(26-10-6-3-7-11-26)30(29(34)38)16-18-33(19-17-30)28(37)24-12-14-25(31)15-13-24/h2-15H,16-22H2,1H3.

What are the key properties of N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 575.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 4089757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).