6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one

C29H34N2O5 — CID 91546477

IUPAC6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(C2(CC(C)(O)CO)CCN(C(C)c3ccc(-c4ccn(C)c(=O)c4)cc3)C(=O)O2)cc1
InChIInChI=1S/C29H34N2O5/c1-20-5-11-25(12-6-20)29(18-28(3,35)19-32)14-16-31(27(34)36-29)21(2)22-7-9-23(10-8-22)24-13-15-30(4)26(33)17-24/h5-13,15,17,21,32,35H,14,16,18-19H2,1-4H3
InChIKeyMIAQGHHYMJCAGB-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.29
Rot. Bonds7

About 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one

6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 91546477) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one
PubChem CID91546477
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(C2(CC(C)(O)CO)CCN(C(C)c3ccc(-c4ccn(C)c(=O)c4)cc3)C(=O)O2)cc1
InChIInChI=1S/C29H34N2O5/c1-20-5-11-25(12-6-20)29(18-28(3,35)19-32)14-16-31(27(34)36-29)21(2)22-7-9-23(10-8-22)24-13-15-30(4)26(33)17-24/h5-13,15,17,21,32,35H,14,16,18-19H2,1-4H3
InChIKeyMIAQGHHYMJCAGB-UHFFFAOYSA-N
XLogP4.29
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 75032497
(6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 70833697
(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)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 59635746
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(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;(1-methyl-2-oxo-4-pyridinyl)boronic acid
CID 157101362
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
3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 68759408
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66856543
(6S)-6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 70933280
3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995838
(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
(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 42605498

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one (CID 91546477) is 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one is Cc1ccc(C2(CC(C)(O)CO)CCN(C(C)c3ccc(-c4ccn(C)c(=O)c4)cc3)C(=O)O2)cc1.
What is the InChIKey of 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is MIAQGHHYMJCAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-20-5-11-25(12-6-20)29(18-28(3,35)19-32)14-16-31(27(34)36-29)21(2)22-7-9-23(10-8-22)24-13-15-30(4)26(33)17-24/h5-13,15,17,21,32,35H,14,16,18-19H2,1-4H3.
What are the key properties of 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one?
6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 490.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(4-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 91546477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).