3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H41N5O4 — CID 3619702

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3619702) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 3619702
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCN(C(C)=O)CC1)CN2c1ccccc1
• InChI: InChI=1S/C28H41N5O4/c1-3-4-5-9-12-25(35)30-15-13-28(14-16-30)27(37)32(22-33(28)24-10-7-6-8-11-24)21-26(36)31-19-17-29(18-20-31)23(2)34/h6-8,10-11H,3-5,9,12-22H2,1-2H3
• InChIKey: LRANNXJVXVPZKU-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 84.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3619702) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCN(C(C)=O)CC1)CN2c1ccccc1.

What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is LRANNXJVXVPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-3-4-5-9-12-25(35)30-15-13-28(14-16-30)27(37)32(22-33(28)24-10-7-6-8-11-24)21-26(36)31-19-17-29(18-20-31)23(2)34/h6-8,10-11H,3-5,9,12-22H2,1-2H3.

What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 511.67 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3619702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).