(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

C35H35IN2O3 — CID 163906069

IUPAC(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cc(I)ccn2)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C35H35IN2O3/c1-24-19-29(22-38-18-7-6-13-33(38)35(39)40)34(41-23-31-21-30(36)16-17-37-31)20-28(24)15-14-26-11-8-12-32(25(26)2)27-9-4-3-5-10-27/h3-5,8-12,14-17,19-21,33H,6-7,13,18,22-23H2,1-2H3,(H,39,40)/b15-14+/t33-/m0/s1
InChIKeyQOABCIOVJXVTRU-FWMAQROTSA-N
MW658.58 g/mol
LogP8.16
Rot. Bonds9

About (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163906069) has the molecular formula C35H35IN2O3 and a molecular weight of 658.58 g/mol. Its IUPAC name is (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163906069
Molecular FormulaC35H35IN2O3
Molecular Weight658.58 g/mol
Exact Mass658.17
IUPAC Name(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cc(I)ccn2)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C35H35IN2O3/c1-24-19-29(22-38-18-7-6-13-33(38)35(39)40)34(41-23-31-21-30(36)16-17-37-31)20-28(24)15-14-26-11-8-12-32(25(26)2)27-9-4-3-5-10-27/h3-5,8-12,14-17,19-21,33H,6-7,13,18,22-23H2,1-2H3,(H,39,40)/b15-14+/t33-/m0/s1
InChIKeyQOABCIOVJXVTRU-FWMAQROTSA-N
XLogP8.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 163906069) is (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cc(I)ccn2)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QOABCIOVJXVTRU-FWMAQROTSA-N. The full InChI is InChI=1S/C35H35IN2O3/c1-24-19-29(22-38-18-7-6-13-33(38)35(39)40)34(41-23-31-21-30(36)16-17-37-31)20-28(24)15-14-26-11-8-12-32(25(26)2)27-9-4-3-5-10-27/h3-5,8-12,14-17,19-21,33H,6-7,13,18,22-23H2,1-2H3,(H,39,40)/b15-14+/t33-/m0/s1.
What are the key properties of (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 658.58 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[(4-iodo-2-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163906069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).