(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid

C35H36N2O3 — CID 170291017

IUPAC(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESC#CCCCCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C35H36N2O3/c1-3-4-5-11-21-40-34-23-29(26(2)22-30(34)25-37-20-10-9-17-33(37)35(38)39)19-18-28-15-12-16-31(32(28)24-36)27-13-7-6-8-14-27/h1,6-8,12-16,18-19,22-23,33H,4-5,9-11,17,20-21,25H2,2H3,(H,38,39)/b19-18+/t33-/m0/s1
InChIKeyYELZCCPMNGXHCV-IKAIBNPPSA-N
MW532.68 g/mol
LogP7.33
Rot. Bonds11

About (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 170291017) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID170291017
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Name(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESC#CCCCCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C35H36N2O3/c1-3-4-5-11-21-40-34-23-29(26(2)22-30(34)25-37-20-10-9-17-33(37)35(38)39)19-18-28-15-12-16-31(32(28)24-36)27-13-7-6-8-14-27/h1,6-8,12-16,18-19,22-23,33H,4-5,9-11,17,20-21,25H2,2H3,(H,38,39)/b19-18+/t33-/m0/s1
InChIKeyYELZCCPMNGXHCV-IKAIBNPPSA-N
XLogP7.33
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068521
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291077
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291513
(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068463
2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile
CID 170293069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 170291017) is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid is C#CCCCCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is YELZCCPMNGXHCV-IKAIBNPPSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-3-4-5-11-21-40-34-23-29(26(2)22-30(34)25-37-20-10-9-17-33(37)35(38)39)19-18-28-15-12-16-31(32(28)24-36)27-13-7-6-8-14-27/h1,6-8,12-16,18-19,22-23,33H,4-5,9-11,17,20-21,25H2,2H3,(H,38,39)/b19-18+/t33-/m0/s1.
What are the key properties of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 532.68 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 170291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).