methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate

C30H33NO3 — CID 138632539

IUPACmethyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C30H33NO3/c1-21-19-23(20-31-18-8-13-28(32)29(31)30(33)34-3)14-15-24(21)16-17-25-11-7-12-27(22(25)2)26-9-5-4-6-10-26/h4-7,9-12,14-17,19,28-29,32H,8,13,18,20H2,1-3H3/b17-16+
InChIKeyQXEGPSZHEPZCTJ-WUKNDPDISA-N
MW455.60 g/mol
LogP5.64
Rot. Bonds6

About methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate

methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 138632539) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
PubChem CID138632539
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Namemethyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C30H33NO3/c1-21-19-23(20-31-18-8-13-28(32)29(31)30(33)34-3)14-15-24(21)16-17-25-11-7-12-27(22(25)2)26-9-5-4-6-10-26/h4-7,9-12,14-17,19,28-29,32H,8,13,18,20H2,1-3H3/b17-16+
InChIKeyQXEGPSZHEPZCTJ-WUKNDPDISA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
(S,E)-1-(4-(2-(2-Methyl-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163884620
1-[[3-Fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606838
(2R,3R)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide
CID 138606854
2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
CID 138606859
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
(S,E)-4-(4-(2-(2-Cyano-[1,1'-biphenyl]-3-yl)vinyl)-2,5-dimethylbenzyl)morpholine-3-carboxylic acid
CID 168859743
(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide
CID 138606895
3-Hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606914
methyl (2R*,4S*)-4-hydroxy-1-[2-(phenylethynyl)benzyl]piperidine-2-carboxylate
CID 133126151
methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate
CID 138632469

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate (CID 138632539) is methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate is COC(=O)C1C(O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)c1.
What is the InChIKey of methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is QXEGPSZHEPZCTJ-WUKNDPDISA-N. The full InChI is InChI=1S/C30H33NO3/c1-21-19-23(20-31-18-8-13-28(32)29(31)30(33)34-3)14-15-24(21)16-17-25-11-7-12-27(22(25)2)26-9-5-4-6-10-26/h4-7,9-12,14-17,19,28-29,32H,8,13,18,20H2,1-3H3/b17-16+.
What are the key properties of methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 138632539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).