1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid

C34H33N3O4 — CID 172737222

IUPAC1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid
SMILESCc1c(COC2CCN(Cc3ccccc3)C(OCc3cncc(C#N)c3)(C(=O)O)C2)cccc1-c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-25-30(13-8-14-32(25)29-11-6-3-7-12-29)24-40-31-15-16-37(22-26-9-4-2-5-10-26)34(18-31,33(38)39)41-23-28-17-27(19-35)20-36-21-28/h2-14,17,20-21,31H,15-16,18,22-24H2,1H3,(H,38,39)
InChIKeyIPKDXFNUGDOBMD-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.11
Rot. Bonds10

About 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid

1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid (PubChem CID 172737222) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid
PubChem CID172737222
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid
SMILESCc1c(COC2CCN(Cc3ccccc3)C(OCc3cncc(C#N)c3)(C(=O)O)C2)cccc1-c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-25-30(13-8-14-32(25)29-11-6-3-7-12-29)24-40-31-15-16-37(22-26-9-4-2-5-10-26)34(18-31,33(38)39)41-23-28-17-27(19-35)20-36-21-28/h2-14,17,20-21,31H,15-16,18,22-24H2,1H3,(H,38,39)
InChIKeyIPKDXFNUGDOBMD-UHFFFAOYSA-N
XLogP6.11
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid with MolForge

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Related Compounds

ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 166086082
1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134295026
(2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid
CID 164575762
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 138748944
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860
(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
CID 134299019
1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434762
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
CID 166544478
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020721
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(methylcarbamoyl)phenyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 129020194

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid (CID 172737222) is 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid is Cc1c(COC2CCN(Cc3ccccc3)C(OCc3cncc(C#N)c3)(C(=O)O)C2)cccc1-c1ccccc1.
What is the InChIKey of 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid?
The InChIKey is IPKDXFNUGDOBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-25-30(13-8-14-32(25)29-11-6-3-7-12-29)24-40-31-15-16-37(22-26-9-4-2-5-10-26)34(18-31,33(38)39)41-23-28-17-27(19-35)20-36-21-28/h2-14,17,20-21,31H,15-16,18,22-24H2,1H3,(H,38,39).
What are the key properties of 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid?
1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid has a molecular weight of 547.66 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]piperidine-2-carboxylic acid is sourced from PubChem (CID 172737222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).