3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C23H26N2O4 — CID 67995838

IUPAC3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C23H26N2O4/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/h3-6,9,13,15-16H,7-8,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyRCBSUKMSWUJBDQ-INIZCTEOSA-N
MW394.47 g/mol
LogP3.84
Rot. Bonds3

About 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 67995838) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID67995838
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C23H26N2O4/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/h3-6,9,13,15-16H,7-8,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyRCBSUKMSWUJBDQ-INIZCTEOSA-N
XLogP3.84
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 67995838) is 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is RCBSUKMSWUJBDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O4/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/h3-6,9,13,15-16H,7-8,10-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 394.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 67995838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).