3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid

C29H29NO3 — CID 138606914

IUPAC3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC(O)C2C(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H29NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-14,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33)
InChIKeyQKZYEISFAXERPT-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.78
Rot. Bonds4

About 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid

3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 138606914) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID138606914
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC(O)C2C(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H29NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-14,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33)
InChIKeyQKZYEISFAXERPT-UHFFFAOYSA-N
XLogP4.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid
CID 138632241
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 25479714
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146475552
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445
(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 57299733
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 138606914) is 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC(O)C2C(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QKZYEISFAXERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-20-18-22(19-30-17-7-12-27(31)28(30)29(32)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-14,18,27-28,31H,7,12,17,19H2,1-2H3,(H,32,33).
What are the key properties of 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid?
3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 138606914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).