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

C23H30N2O4 — CID 163658003

IUPAC(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
SMILESCCn1cc(-c2ccc([C@H](C)N3CC[C@@](C)(CCCO)OC3=O)cc2)ccc1=O
InChIInChI=1S/C23H30N2O4/c1-4-24-16-20(10-11-21(24)27)19-8-6-18(7-9-19)17(2)25-14-13-23(3,12-5-15-26)29-22(25)28/h6-11,16-17,26H,4-5,12-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyIRXFPEQYHNQDPV-GAJHUEQPSA-N
MW398.50 g/mol
LogP3.97
Rot. Bonds7

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

(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one (PubChem CID 163658003) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
PubChem CID163658003
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
SMILESCCn1cc(-c2ccc([C@H](C)N3CC[C@@](C)(CCCO)OC3=O)cc2)ccc1=O
InChIInChI=1S/C23H30N2O4/c1-4-24-16-20(10-11-21(24)27)19-8-6-18(7-9-19)17(2)25-14-13-23(3,12-5-15-26)29-22(25)28/h6-11,16-17,26H,4-5,12-15H2,1-3H3/t17-,23+/m0/s1
InChIKeyIRXFPEQYHNQDPV-GAJHUEQPSA-N
XLogP3.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one (CID 163658003) is (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one is CCn1cc(-c2ccc([C@H](C)N3CC[C@@](C)(CCCO)OC3=O)cc2)ccc1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
The InChIKey is IRXFPEQYHNQDPV-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-24-16-20(10-11-21(24)27)19-8-6-18(7-9-19)17(2)25-14-13-23(3,12-5-15-26)29-22(25)28/h6-11,16-17,26H,4-5,12-15H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one has a molecular weight of 398.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 163658003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).