9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C23H30N2O4 — CID 123341907

About 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 123341907) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
• PubChem CID: 123341907
• Molecular Formula: C23H30N2O4
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.22
• IUPAC Name: 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
• SMILES: CC(c1ccc(C2=CC(O)N(C)C=C2)cc1)N1CCC2(CCC(O)CC2)OC1=O
• InChI: InChI=1S/C23H30N2O4/c1-16(25-14-12-23(29-22(25)28)10-7-20(26)8-11-23)17-3-5-18(6-4-17)19-9-13-24(2)21(27)15-19/h3-6,9,13,15-16,20-21,26-27H,7-8,10-12,14H2,1-2H3
• InChIKey: VKJWZAAWFVZYFM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?

The IUPAC name of 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 123341907) is 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

What is the SMILES notation for 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?

The canonical SMILES for 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is CC(c1ccc(C2=CC(O)N(C)C=C2)cc1)N1CCC2(CCC(O)CC2)OC1=O.

What is the InChIKey of 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?

The InChIKey is VKJWZAAWFVZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16(25-14-12-23(29-22(25)28)10-7-20(26)8-11-23)17-3-5-18(6-4-17)19-9-13-24(2)21(27)15-19/h3-6,9,13,15-16,20-21,26-27H,7-8,10-12,14H2,1-2H3.

What are the key properties of 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?

9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 398.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 123341907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).