(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one

C28H29NO3 — CID 15310236

IUPAC(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(Cc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)C1
InChIInChI=1S/C28H29NO3/c30-26-16-17-29(19-23-10-4-1-5-11-23)27(18-26)28(32-21-25-14-8-3-9-15-25)22-31-20-24-12-6-2-7-13-24/h1-17,27-28H,18-22H2/t27-,28+/m0/s1
InChIKeyYZKKLVKFIRNLCZ-WUFINQPMSA-N
MW427.54 g/mol
LogP5.15
Rot. Bonds10

About (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one

(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one (PubChem CID 15310236) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
PubChem CID15310236
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(Cc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)C1
InChIInChI=1S/C28H29NO3/c30-26-16-17-29(19-23-10-4-1-5-11-23)27(18-26)28(32-21-25-14-8-3-9-15-25)22-31-20-24-12-6-2-7-13-24/h1-17,27-28H,18-22H2/t27-,28+/m0/s1
InChIKeyYZKKLVKFIRNLCZ-WUFINQPMSA-N
XLogP5.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-propan-2-yl-2,3-dihydropyridin-4-one
CID 12787406
tert-butyl N-[(1S)-1-[(2R)-1-benzyl-4-oxo-2,3-dihydropyridin-2-yl]-2-hydroxyethyl]carbamate
CID 11824172
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(2R,3S,4R)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidine-3,4-diol
CID 134865977
(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 71484239
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 101221978
(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one
CID 25180053
(3R,5R)-1-benzyl-3-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,4-difluoro-5-phenylmethoxypiperidine
CID 102480294
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
CID 168687132

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one?
The IUPAC name of (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one (CID 15310236) is (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one is O=C1C=CN(Cc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)C1.
What is the InChIKey of (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one?
The InChIKey is YZKKLVKFIRNLCZ-WUFINQPMSA-N. The full InChI is InChI=1S/C28H29NO3/c30-26-16-17-29(19-23-10-4-1-5-11-23)27(18-26)28(32-21-25-14-8-3-9-15-25)22-31-20-24-12-6-2-7-13-24/h1-17,27-28H,18-22H2/t27-,28+/m0/s1.
What are the key properties of (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one?
(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one has a molecular weight of 427.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 15310236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).