(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C25H26N2O4 — CID 11384570

IUPAC(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O4/c1-16(22(28)21-15-9-13-18-10-7-8-14-20(18)21)24(29)27-25(30)31-23(17(2)26(27)3)19-11-5-4-6-12-19/h4-17,22-23,28H,1-3H3/t16-,17-,22-,23-/m0/s1
InChIKeyZCMGWLFNQPGJNT-DODAUVCRSA-N
MW418.49 g/mol
LogP4.46
Rot. Bonds4

About (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 11384570) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID11384570
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O4/c1-16(22(28)21-15-9-13-18-10-7-8-14-20(18)21)24(29)27-25(30)31-23(17(2)26(27)3)19-11-5-4-6-12-19/h4-17,22-23,28H,1-3H3/t16-,17-,22-,23-/m0/s1
InChIKeyZCMGWLFNQPGJNT-DODAUVCRSA-N
XLogP4.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one with MolForge

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
CID 101337227
(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 101411192
(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10934644
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 102477290
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(1R,2R)-1-hydroxy-2-methyl-1-naphthalen-1-ylpentan-3-one
CID 14387515
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 11384570) is (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1cccc2ccccc12.
What is the InChIKey of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is ZCMGWLFNQPGJNT-DODAUVCRSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16(22(28)21-15-9-13-18-10-7-8-14-20(18)21)24(29)27-25(30)31-23(17(2)26(27)3)19-11-5-4-6-12-19/h4-17,22-23,28H,1-3H3/t16-,17-,22-,23-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 418.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11384570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).