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

C27H30N2O4 — CID 59635752

IUPAC(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1
InChIKeyBUIPWQYAVGFZFQ-CCLHPLFOSA-N
MW446.55 g/mol
LogP4.62
Rot. Bonds7

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

(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 59635752) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID59635752
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1
InChIKeyBUIPWQYAVGFZFQ-CCLHPLFOSA-N
XLogP4.62
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (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) is (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is BUIPWQYAVGFZFQ-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1.
What are the key properties of (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 446.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 59635752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).