9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H30N4O3 — CID 97147520

About 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97147520) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97147520
• Molecular Formula: C22H30N4O3
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.23
• IUPAC Name: 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CC(C)C1=NO[C@H](C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)C1
• InChI: InChI=1S/C22H30N4O3/c1-16(2)18-13-19(29-24-18)21(28)25-11-8-22(9-12-25)7-6-20(27)26(15-22)14-17-5-3-4-10-23-17/h3-5,10,16,19H,6-9,11-15H2,1-2H3/t19-/m0/s1
• InChIKey: MFIUJFAGXROVOX-IBGZPJMESA-N
• XLogP: 2.61
• TPSA: 75.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97147520) is 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)C1=NO[C@H](C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)C1.

What is the InChIKey of 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is MFIUJFAGXROVOX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(2)18-13-19(29-24-18)21(28)25-11-8-22(9-12-25)7-6-20(27)26(15-22)14-17-5-3-4-10-23-17/h3-5,10,16,19H,6-9,11-15H2,1-2H3/t19-/m0/s1.

What are the key properties of 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97147520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).