(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C27H31N3O4 — CID 44512094

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H31N3O4/c1-19(20-10-12-21(13-11-20)23-14-15-24(31)29(4)28-23)30-17-16-27(34-25(30)32,18-26(2,3)33)22-8-6-5-7-9-22/h5-15,19,33H,16-18H2,1-4H3/t19-,27-/m0/s1
InChIKeySTUHIEJGFYWXSJ-PPHZAIPVSA-N
MW461.56 g/mol
LogP4.41
Rot. Bonds6

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 44512094) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID44512094
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H31N3O4/c1-19(20-10-12-21(13-11-20)23-14-15-24(31)29(4)28-23)30-17-16-27(34-25(30)32,18-26(2,3)33)22-8-6-5-7-9-22/h5-15,19,33H,16-18H2,1-4H3/t19-,27-/m0/s1
InChIKeySTUHIEJGFYWXSJ-PPHZAIPVSA-N
XLogP4.41
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 44512094) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is STUHIEJGFYWXSJ-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19(20-10-12-21(13-11-20)23-14-15-24(31)29(4)28-23)30-17-16-27(34-25(30)32,18-26(2,3)33)22-8-6-5-7-9-22/h5-15,19,33H,16-18H2,1-4H3/t19-,27-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 461.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 44512094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).