(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one

C29H35N3O3 — CID 70825032

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCCC[C@@H](c1ccc(-c2ccc(C)nn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35N3O3/c1-5-9-26(23-15-13-22(14-16-23)25-17-12-21(2)30-31-25)32-19-18-29(35-27(32)33,20-28(3,4)34)24-10-7-6-8-11-24/h6-8,10-17,26,34H,5,9,18-20H2,1-4H3/t26-,29-/m0/s1
InChIKeySHTGHPDTDRFWHS-WNJJXGMVSA-N
MW473.62 g/mol
LogP6.19
Rot. Bonds8

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 70825032) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID70825032
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCCC[C@@H](c1ccc(-c2ccc(C)nn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H35N3O3/c1-5-9-26(23-15-13-22(14-16-23)25-17-12-21(2)30-31-25)32-19-18-29(35-27(32)33,20-28(3,4)34)24-10-7-6-8-11-24/h6-8,10-17,26,34H,5,9,18-20H2,1-4H3/t26-,29-/m0/s1
InChIKeySHTGHPDTDRFWHS-WNJJXGMVSA-N
XLogP6.19
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one (CID 70825032) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one is CCC[C@@H](c1ccc(-c2ccc(C)nn2)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-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is SHTGHPDTDRFWHS-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-5-9-26(23-15-13-22(14-16-23)25-17-12-21(2)30-31-25)32-19-18-29(35-27(32)33,20-28(3,4)34)24-10-7-6-8-11-24/h6-8,10-17,26,34H,5,9,18-20H2,1-4H3/t26-,29-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 473.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 70825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).