(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C28H33N3O4 — CID 42605499

IUPAC(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O
InChIInChI=1S/C28H33N3O4/c1-19-17-24(29-30(5)25(19)32)22-13-11-21(12-14-22)20(2)31-16-15-28(35-26(31)33,18-27(3,4)34)23-9-7-6-8-10-23/h6-14,17,20,34H,15-16,18H2,1-5H3/t20-,28-/m0/s1
InChIKeyCMRQSUMZGCSHON-MMTVBGGISA-N
MW475.59 g/mol
LogP4.72
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42605499) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42605499
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O
InChIInChI=1S/C28H33N3O4/c1-19-17-24(29-30(5)25(19)32)22-13-11-21(12-14-22)20(2)31-16-15-28(35-26(31)33,18-27(3,4)34)23-9-7-6-8-10-23/h6-14,17,20,34H,15-16,18H2,1-5H3/t20-,28-/m0/s1
InChIKeyCMRQSUMZGCSHON-MMTVBGGISA-N
XLogP4.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42605499) is (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is CMRQSUMZGCSHON-MMTVBGGISA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-17-24(29-30(5)25(19)32)22-13-11-21(12-14-22)20(2)31-16-15-28(35-26(31)33,18-27(3,4)34)23-9-7-6-8-10-23/h6-14,17,20,34H,15-16,18H2,1-5H3/t20-,28-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 475.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(1,5-dimethyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42605499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).