9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H29N5O2 — CID 97134429

About 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97134429) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97134429
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CC[C@@H](C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1)n1cccn1
• InChI: InChI=1S/C22H29N5O2/c1-2-19(27-13-3-10-24-27)21(29)25-14-8-22(9-15-25)7-4-20(28)26(17-22)16-18-5-11-23-12-6-18/h3,5-6,10-13,19H,2,4,7-9,14-17H2,1H3/t19-/m0/s1
• InChIKey: XJHQUFZOOMMHKQ-IBGZPJMESA-N
• XLogP: 2.66
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97134429) is 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC[C@@H](C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1)n1cccn1.

What is the InChIKey of 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is XJHQUFZOOMMHKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-19(27-13-3-10-24-27)21(29)25-14-8-22(9-15-25)7-4-20(28)26(17-22)16-18-5-11-23-12-6-18/h3,5-6,10-13,19H,2,4,7-9,14-17H2,1H3/t19-/m0/s1.

What are the key properties of 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 395.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97134429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).