1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid

C27H38N6O5S — CID 147678003

About 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid

1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid (PubChem CID 147678003) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 147678003
• Molecular Formula: C27H38N6O5S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.26
• IUPAC Name: 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C27H38N6O5S/c1-20-16-21(18-23(17-20)30-11-4-22(5-12-30)25(34)35)19-32-10-3-7-27(32)8-14-31(15-9-27)26(36)33-13-6-24(28-33)29-39(2,37)38/h6,13,16-18,22H,3-5,7-12,14-15,19H2,1-2H3,(H,28,29)(H,34,35)
• InChIKey: GONVJNLBJGJJMO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid (CID 147678003) is 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid is Cc1cc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc(N2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid?

The InChIKey is GONVJNLBJGJJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-20-16-21(18-23(17-20)30-11-4-22(5-12-30)25(34)35)19-32-10-3-7-27(32)8-14-31(15-9-27)26(36)33-13-6-24(28-33)29-39(2,37)38/h6,13,16-18,22H,3-5,7-12,14-15,19H2,1-2H3,(H,28,29)(H,34,35).

What are the key properties of 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid?

1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid has a molecular weight of 558.71 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 147678003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).