(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid

C26H33NO4 — CID 158625894

IUPAC(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
SMILESC[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C26H33NO4/c1-19-17-27(14-13-26(19,2)22-9-6-10-23(28)16-22)18-21(24(29)11-12-25(30)31)15-20-7-4-3-5-8-20/h3-10,16,19,21,28H,11-15,17-18H2,1-2H3,(H,30,31)/t19-,21-,26+/m0/s1
InChIKeyOIFJHLGMDUUFFB-HEKZAOSPSA-N
MW423.55 g/mol
LogP4.28
Rot. Bonds9

About (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid

(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid (PubChem CID 158625894) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
PubChem CID158625894
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
SMILESC[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C26H33NO4/c1-19-17-27(14-13-26(19,2)22-9-6-10-23(28)16-22)18-21(24(29)11-12-25(30)31)15-20-7-4-3-5-8-20/h3-10,16,19,21,28H,11-15,17-18H2,1-2H3,(H,30,31)/t19-,21-,26+/m0/s1
InChIKeyOIFJHLGMDUUFFB-HEKZAOSPSA-N
XLogP4.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid?
The IUPAC name of (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid (CID 158625894) is (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid.
What is the SMILES notation for (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid?
The canonical SMILES for (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid is C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid?
The InChIKey is OIFJHLGMDUUFFB-HEKZAOSPSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19-17-27(14-13-26(19,2)22-9-6-10-23(28)16-22)18-21(24(29)11-12-25(30)31)15-20-7-4-3-5-8-20/h3-10,16,19,21,28H,11-15,17-18H2,1-2H3,(H,30,31)/t19-,21-,26+/m0/s1.
What are the key properties of (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid?
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid has a molecular weight of 423.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid is sourced from PubChem (CID 158625894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).