(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C28H32N2O4 — CID 44625908

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(33-4)29-18-23)30-17-16-28(34-26(30)31,19-27(2,3)32)24-8-6-5-7-9-24/h5-15,18,20,32H,16-17,19H2,1-4H3/t20-,28-/m0/s1
InChIKeyKCSQENQJCUBRRC-MMTVBGGISA-N
MW460.57 g/mol
LogP5.72
Rot. Bonds7

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 44625908) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID44625908
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(33-4)29-18-23)30-17-16-28(34-26(30)31,19-27(2,3)32)24-8-6-5-7-9-24/h5-15,18,20,32H,16-17,19H2,1-4H3/t20-,28-/m0/s1
InChIKeyKCSQENQJCUBRRC-MMTVBGGISA-N
XLogP5.72
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.72
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-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 44625908) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is KCSQENQJCUBRRC-MMTVBGGISA-N. The full InChI is InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(33-4)29-18-23)30-17-16-28(34-26(30)31,19-27(2,3)32)24-8-6-5-7-9-24/h5-15,18,20,32H,16-17,19H2,1-4H3/t20-,28-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 460.57 g/mol, XLogP of 5.72, 7 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-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 44625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).