9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H34N4O3 — CID 97154689

About 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97154689) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97154689
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1n[nH]c(C)c1CCC(=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
• InChI: InChI=1S/C22H34N4O3/c1-16-19(17(2)24-23-16)5-6-20(27)25-11-9-22(10-12-25)8-7-21(28)26(15-22)14-18-4-3-13-29-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m0/s1
• InChIKey: AEISZPPOTVYDBI-SFHVURJKSA-N
• XLogP: 2.37
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97154689) is 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1.

What is the InChIKey of 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is AEISZPPOTVYDBI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-16-19(17(2)24-23-16)5-6-20(27)25-11-9-22(10-12-25)8-7-21(28)26(15-22)14-18-4-3-13-29-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m0/s1.

What are the key properties of 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?

9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97154689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).