9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C23H28N2O4 — CID 67996446

IUPAC9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C23H28N2O4/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/h3-6,9,13,15-16,20,26H,7-8,10-12,14H2,1-2H3/t16-,20?,23?/m0/s1
InChIKeyIEGNJDCOQICDJD-LIEIEOFGSA-N
MW396.49 g/mol
LogP3.63
Rot. Bonds3

About 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996446) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996446
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C23H28N2O4/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/h3-6,9,13,15-16,20,26H,7-8,10-12,14H2,1-2H3/t16-,20?,23?/m0/s1
InChIKeyIEGNJDCOQICDJD-LIEIEOFGSA-N
XLogP3.63
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996446) is 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is IEGNJDCOQICDJD-LIEIEOFGSA-N. The full InChI is InChI=1S/C23H28N2O4/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/h3-6,9,13,15-16,20,26H,7-8,10-12,14H2,1-2H3/t16-,20?,23?/m0/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).