3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one

C20H24N2O5 — CID 164693779

IUPAC3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc2ccccc21
InChIInChI=1S/C20H24N2O5/c1-21-15-5-3-2-4-13(15)12-14(18(21)25)19(26)22-9-7-20(8-10-22)17(24)16(23)6-11-27-20/h2-5,12,16-17,23-24H,6-11H2,1H3/t16-,17-/m0/s1
InChIKeyFSEBSVQRAVEUPK-IRXDYDNUSA-N
MW372.42 g/mol
LogP0.66
Rot. Bonds1

About 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one

3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one (PubChem CID 164693779) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one
PubChem CID164693779
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc2ccccc21
InChIInChI=1S/C20H24N2O5/c1-21-15-5-3-2-4-13(15)12-14(18(21)25)19(26)22-9-7-20(8-10-22)17(24)16(23)6-11-27-20/h2-5,12,16-17,23-24H,6-11H2,1H3/t16-,17-/m0/s1
InChIKeyFSEBSVQRAVEUPK-IRXDYDNUSA-N
XLogP0.66
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one?
The IUPAC name of 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one (CID 164693779) is 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)cc2ccccc21.
What is the InChIKey of 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one?
The InChIKey is FSEBSVQRAVEUPK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21-15-5-3-2-4-13(15)12-14(18(21)25)19(26)22-9-7-20(8-10-22)17(24)16(23)6-11-27-20/h2-5,12,16-17,23-24H,6-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one?
3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one has a molecular weight of 372.42 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one is sourced from PubChem (CID 164693779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).