(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one

C27H28N2O4 — CID 59635682

IUPAC(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(=O)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1
InChIInChI=1S/C27H28N2O4/c1-19(30)17-27(24-7-5-4-6-8-24)15-16-29(26(32)33-27)20(2)21-9-11-22(12-10-21)23-13-14-25(31)28(3)18-23/h4-14,18,20H,15-17H2,1-3H3/t20-,27-/m0/s1
InChIKeyQAVRZVIINLLOLA-DCFHFQCYSA-N
MW444.53 g/mol
LogP4.83
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 59635682) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID59635682
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(=O)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1
InChIInChI=1S/C27H28N2O4/c1-19(30)17-27(24-7-5-4-6-8-24)15-16-29(26(32)33-27)20(2)21-9-11-22(12-10-21)23-13-14-25(31)28(3)18-23/h4-14,18,20H,15-17H2,1-3H3/t20-,27-/m0/s1
InChIKeyQAVRZVIINLLOLA-DCFHFQCYSA-N
XLogP4.83
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 59635752
6-methyl-3-[1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-1,3-oxazinan-2-one
CID 91419195
(6S)-6-(2-amino-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 59635681
methyl N-methyl-N-[1-[3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]carbamate
CID 66600707
(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102364
(6S)-6-(3-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 59635735
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
CID 88570474
CID 88570474
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-oxopropyl)-1,3-oxazinan-2-one
CID 66857212
3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 70952824
2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanenitrile;(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 169423980

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one (CID 59635682) is (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one is CC(=O)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is QAVRZVIINLLOLA-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(30)17-27(24-7-5-4-6-8-24)15-16-29(26(32)33-27)20(2)21-9-11-22(12-10-21)23-13-14-25(31)28(3)18-23/h4-14,18,20H,15-17H2,1-3H3/t20-,27-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 444.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 59635682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).