4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid

C25H32ClN5O5 — CID 142483208

About 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid

4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid (PubChem CID 142483208) has the molecular formula C25H32ClN5O5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid
• PubChem CID: 142483208
• Molecular Formula: C25H32ClN5O5
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid
• SMILES: CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3OCCCC(=O)O)CC2)n1
• InChI: InChI=1S/C25H32ClN5O5/c1-18(32)27-22-7-12-31(28-22)24(35)29-13-9-25(10-14-29)8-3-11-30(25)17-19-5-6-20(26)16-21(19)36-15-2-4-23(33)34/h5-7,12,16H,2-4,8-11,13-15,17H2,1H3,(H,33,34)(H,27,28,32)
• InChIKey: PPHKVJGIRGSJJE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid?

The IUPAC name of 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid (CID 142483208) is 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid?

The canonical SMILES for 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3OCCCC(=O)O)CC2)n1.

What is the InChIKey of 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid?

The InChIKey is PPHKVJGIRGSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5/c1-18(32)27-22-7-12-31(28-22)24(35)29-13-9-25(10-14-29)8-3-11-30(25)17-19-5-6-20(26)16-21(19)36-15-2-4-23(33)34/h5-7,12,16H,2-4,8-11,13-15,17H2,1H3,(H,33,34)(H,27,28,32).

What are the key properties of 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid?

4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid has a molecular weight of 518.01 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid is sourced from PubChem (CID 142483208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).