6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C26H28N2O4 — CID 66857994

IUPAC6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc[n+]([O-])c2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C26H28N2O4/c1-20(21-10-12-22(13-11-21)23-7-5-16-27(31)19-23)28-17-15-26(14-6-18-29,32-25(28)30)24-8-3-2-4-9-24/h2-5,7-13,16,19-20,29H,6,14-15,17-18H2,1H3/t20-,26?/m0/s1
InChIKeyVMPBODNXORDOFG-DQUNLGLBSA-N
MW432.52 g/mol
LogP4.56
Rot. Bonds7

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

6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66857994) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66857994
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc[n+]([O-])c2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C26H28N2O4/c1-20(21-10-12-22(13-11-21)23-7-5-16-27(31)19-23)28-17-15-26(14-6-18-29,32-25(28)30)24-8-3-2-4-9-24/h2-5,7-13,16,19-20,29H,6,14-15,17-18H2,1H3/t20-,26?/m0/s1
InChIKeyVMPBODNXORDOFG-DQUNLGLBSA-N
XLogP4.56
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 66857994) is 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc[n+]([O-])c2)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is VMPBODNXORDOFG-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-20(21-10-12-22(13-11-21)23-7-5-16-27(31)19-23)28-17-15-26(14-6-18-29,32-25(28)30)24-8-3-2-4-9-24/h2-5,7-13,16,19-20,29H,6,14-15,17-18H2,1H3/t20-,26?/m0/s1.
What are the key properties of 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 432.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-oxidopyridin-1-ium-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66857994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).