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

C21H31N3O3 — CID 72843227

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

9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72843227) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72843227
• Molecular Formula: C21H31N3O3
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.24
• IUPAC Name: 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CC(C)[C@@H](O)C(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1
• InChI: InChI=1S/C21H31N3O3/c1-16(2)19(26)20(27)23-13-8-21(9-14-23)7-3-18(25)24(15-21)12-6-17-4-10-22-11-5-17/h4-5,10-11,16,19,26H,3,6-9,12-15H2,1-2H3/t19-/m1/s1
• InChIKey: FYWCHBDOXNBAIA-LJQANCHMSA-N
• XLogP: 1.87
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72843227) is 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

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

The canonical SMILES for 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)[C@@H](O)C(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1.

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

The InChIKey is FYWCHBDOXNBAIA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)19(26)20(27)23-13-8-21(9-14-23)7-3-18(25)24(15-21)12-6-17-4-10-22-11-5-17/h4-5,10-11,16,19,26H,3,6-9,12-15H2,1-2H3/t19-/m1/s1.

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

9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 373.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72843227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).