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

C36H37NO3 — CID 25180053

IUPAC(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one
SMILESC[C@@H](c1ccccc1)N1C=CC(=O)[C@@H](Cc2ccccc2)[C@@H]1[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H37NO3/c1-28(32-20-12-5-13-21-32)37-23-22-34(38)33(24-29-14-6-2-7-15-29)36(37)35(40-26-31-18-10-4-11-19-31)27-39-25-30-16-8-3-9-17-30/h2-23,28,33,35-36H,24-27H2,1H3/t28-,33+,35+,36+/m0/s1
InChIKeyGXXWECSEEQEPAW-TWXSFROHSA-N
MW531.70 g/mol
LogP7.18
Rot. Bonds12

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

(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one (PubChem CID 25180053) has the molecular formula C36H37NO3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one
PubChem CID25180053
Molecular FormulaC36H37NO3
Molecular Weight531.70 g/mol
Exact Mass531.28
IUPAC Name(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one
SMILESC[C@@H](c1ccccc1)N1C=CC(=O)[C@@H](Cc2ccccc2)[C@@H]1[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H37NO3/c1-28(32-20-12-5-13-21-32)37-23-22-34(38)33(24-29-14-6-2-7-15-29)36(37)35(40-26-31-18-10-4-11-19-31)27-39-25-30-16-8-3-9-17-30/h2-23,28,33,35-36H,24-27H2,1H3/t28-,33+,35+,36+/m0/s1
InChIKeyGXXWECSEEQEPAW-TWXSFROHSA-N
XLogP7.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
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CID 15386262
(2S)-2-benzyl-3,4-dimethyl-1-[(1R)-1-phenylethyl]-2H-pyridine
CID 10470251
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CID 162240108
(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
CID 15310236
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CID 68861590
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CID 10869250
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CID 134865977
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CID 59866645
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CID 11730822
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one?
The IUPAC name of (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one (CID 25180053) is (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one is C[C@@H](c1ccccc1)N1C=CC(=O)[C@@H](Cc2ccccc2)[C@@H]1[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one?
The InChIKey is GXXWECSEEQEPAW-TWXSFROHSA-N. The full InChI is InChI=1S/C36H37NO3/c1-28(32-20-12-5-13-21-32)37-23-22-34(38)33(24-29-14-6-2-7-15-29)36(37)35(40-26-31-18-10-4-11-19-31)27-39-25-30-16-8-3-9-17-30/h2-23,28,33,35-36H,24-27H2,1H3/t28-,33+,35+,36+/m0/s1.
What are the key properties of (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one?
(2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one has a molecular weight of 531.70 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 25180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).