9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H33N3O3 — CID 97118574

About 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97118574) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97118574
• Molecular Formula: C22H33N3O3
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CC(C)C[C@H](O)C(=O)N1CCC2(CCC(=O)N(CCc3ccccn3)C2)CC1
• InChI: InChI=1S/C22H33N3O3/c1-17(2)15-19(26)21(28)24-13-9-22(10-14-24)8-6-20(27)25(16-22)12-7-18-5-3-4-11-23-18/h3-5,11,17,19,26H,6-10,12-16H2,1-2H3/t19-/m0/s1
• InChIKey: VSJHBRASTSRYQH-IBGZPJMESA-N
• XLogP: 2.26
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97118574) is 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)C[C@H](O)C(=O)N1CCC2(CCC(=O)N(CCc3ccccn3)C2)CC1.

What is the InChIKey of 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is VSJHBRASTSRYQH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)15-19(26)21(28)24-13-9-22(10-14-24)8-6-20(27)25(16-22)12-7-18-5-3-4-11-23-18/h3-5,11,17,19,26H,6-10,12-16H2,1-2H3/t19-/m0/s1.

What are the key properties of 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 387.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S)-2-hydroxy-4-methylpentanoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97118574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).