(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one

C22H29N2O4+ — CID 153170507

IUPAC(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(O)[n+](C)c2)cc1)N1CC[C@@](C)(CCCO)OC1=O
InChIInChI=1S/C22H28N2O4/c1-16(24-13-12-22(2,11-4-14-25)28-21(24)27)17-5-7-18(8-6-17)19-9-10-20(26)23(3)15-19/h5-10,15-16,25H,4,11-14H2,1-3H3/p+1/t16-,22+/m0/s1
InChIKeyWECSJLNBPPTSLD-KSFYIVLOSA-O
MW385.48 g/mol
LogP3.32
Rot. Bonds6

About (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one (PubChem CID 153170507) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
PubChem CID153170507
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(O)[n+](C)c2)cc1)N1CC[C@@](C)(CCCO)OC1=O
InChIInChI=1S/C22H28N2O4/c1-16(24-13-12-22(2,11-4-14-25)28-21(24)27)17-5-7-18(8-6-17)19-9-10-20(26)23(3)15-19/h5-10,15-16,25H,4,11-14H2,1-3H3/p+1/t16-,22+/m0/s1
InChIKeyWECSJLNBPPTSLD-KSFYIVLOSA-O
XLogP3.32
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one (CID 153170507) is (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(O)[n+](C)c2)cc1)N1CC[C@@](C)(CCCO)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The InChIKey is WECSJLNBPPTSLD-KSFYIVLOSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-16(24-13-12-22(2,11-4-14-25)28-21(24)27)17-5-7-18(8-6-17)19-9-10-20(26)23(3)15-19/h5-10,15-16,25H,4,11-14H2,1-3H3/p+1/t16-,22+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one has a molecular weight of 385.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 153170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).