(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one

C26H27NO3 — CID 102479873

IUPAC(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-14-12-20(13-15-23)18-27-25(28)17-16-24(26(27)22-10-6-3-7-11-22)30-19-21-8-4-2-5-9-21/h2-15,24,26H,16-19H2,1H3/t24-,26-/m0/s1
InChIKeyABWYIMIIJROIFN-AHWVRZQESA-N
MW401.51 g/mol
LogP5.14
Rot. Bonds7

About (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one

(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one (PubChem CID 102479873) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
PubChem CID102479873
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-14-12-20(13-15-23)18-27-25(28)17-16-24(26(27)22-10-6-3-7-11-22)30-19-21-8-4-2-5-9-21/h2-15,24,26H,16-19H2,1H3/t24-,26-/m0/s1
InChIKeyABWYIMIIJROIFN-AHWVRZQESA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 178065868
(2R,3R)-1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 172541746
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
3-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842574

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one?
The IUPAC name of (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one (CID 102479873) is (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one.
What is the SMILES notation for (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one?
The canonical SMILES for (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one is COc1ccc(CN2C(=O)CC[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one?
The InChIKey is ABWYIMIIJROIFN-AHWVRZQESA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-23-14-12-20(13-15-23)18-27-25(28)17-16-24(26(27)22-10-6-3-7-11-22)30-19-21-8-4-2-5-9-21/h2-15,24,26H,16-19H2,1H3/t24-,26-/m0/s1.
What are the key properties of (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one?
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one is sourced from PubChem (CID 102479873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).