(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid

C36H38N2O6 — CID 118434661

IUPAC(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cccnc2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C36H38N2O6/c1-24-17-29(21-38-14-4-3-10-31(38)36(39)40)34(43-22-26-7-6-13-37-20-26)19-33(24)44-23-28-8-5-9-30(25(28)2)27-11-12-32-35(18-27)42-16-15-41-32/h5-9,11-13,17-20,31H,3-4,10,14-16,21-23H2,1-2H3,(H,39,40)/t31-/m0/s1
InChIKeyWACOYVLHVAVSNK-HKBQPEDESA-N
MW594.71 g/mol
LogP6.73
Rot. Bonds10

About (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118434661) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID118434661
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cccnc2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C36H38N2O6/c1-24-17-29(21-38-14-4-3-10-31(38)36(39)40)34(43-22-26-7-6-13-37-20-26)19-33(24)44-23-28-8-5-9-30(25(28)2)27-11-12-32-35(18-27)42-16-15-41-32/h5-9,11-13,17-20,31H,3-4,10,14-16,21-23H2,1-2H3,(H,39,40)/t31-/m0/s1
InChIKeyWACOYVLHVAVSNK-HKBQPEDESA-N
XLogP6.73
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid (CID 118434661) is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCc2cccnc2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is WACOYVLHVAVSNK-HKBQPEDESA-N. The full InChI is InChI=1S/C36H38N2O6/c1-24-17-29(21-38-14-4-3-10-31(38)36(39)40)34(43-22-26-7-6-13-37-20-26)19-33(24)44-23-28-8-5-9-30(25(28)2)27-11-12-32-35(18-27)42-16-15-41-32/h5-9,11-13,17-20,31H,3-4,10,14-16,21-23H2,1-2H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118434661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).