(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid

C29H30N2O5 — CID 121452782

IUPAC(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H30N2O5/c1-34-27-15-22(16-28(35-2)25(27)18-31-14-7-6-13-26(31)29(32)33)36-19-21-11-8-12-23(24(21)17-30)20-9-4-3-5-10-20/h3-5,8-12,15-16,26H,6-7,13-14,18-19H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyWIPLIOVSJOEWFD-SANMLTNESA-N
MW486.57 g/mol
LogP5.26
Rot. Bonds9

About (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 121452782) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID121452782
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H30N2O5/c1-34-27-15-22(16-28(35-2)25(27)18-31-14-7-6-13-26(31)29(32)33)36-19-21-11-8-12-23(24(21)17-30)20-9-4-3-5-10-20/h3-5,8-12,15-16,26H,6-7,13-14,18-19H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyWIPLIOVSJOEWFD-SANMLTNESA-N
XLogP5.26
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid (CID 121452782) is (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid is COc1cc(OCc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is WIPLIOVSJOEWFD-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O5/c1-34-27-15-22(16-28(35-2)25(27)18-31-14-7-6-13-26(31)29(32)33)36-19-21-11-8-12-23(24(21)17-30)20-9-4-3-5-10-20/h3-5,8-12,15-16,26H,6-7,13-14,18-19H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(2-cyano-3-phenylphenyl)methoxy]-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121452782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).