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

C37H35BrN2O6 — CID 118435111

IUPAC(2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C37H35BrN2O6/c1-24-28(8-5-9-30(24)27-11-12-33-36(18-27)44-15-14-43-33)23-46-35-19-34(45-22-26-7-4-6-25(16-26)20-39)29(17-31(35)38)21-40-13-3-2-10-32(40)37(41)42/h4-9,11-12,16-19,32H,2-3,10,13-15,21-23H2,1H3,(H,41,42)/t32-/m0/s1
InChIKeyHMPBAHKGBGJLPU-YTTGMZPUSA-N
MW683.60 g/mol
LogP7.66
Rot. Bonds10

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

(2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118435111) has the molecular formula C37H35BrN2O6 and a molecular weight of 683.60 g/mol. Its IUPAC name is (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID118435111
Molecular FormulaC37H35BrN2O6
Molecular Weight683.60 g/mol
Exact Mass682.17
IUPAC Name(2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C37H35BrN2O6/c1-24-28(8-5-9-30(24)27-11-12-33-36(18-27)44-15-14-43-33)23-46-35-19-34(45-22-26-7-4-6-25(16-26)20-39)29(17-31(35)38)21-40-13-3-2-10-32(40)37(41)42/h4-9,11-12,16-19,32H,2-3,10,13-15,21-23H2,1H3,(H,41,42)/t32-/m0/s1
InChIKeyHMPBAHKGBGJLPU-YTTGMZPUSA-N
XLogP7.66
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.60
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 118435111) is (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is HMPBAHKGBGJLPU-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H35BrN2O6/c1-24-28(8-5-9-30(24)27-11-12-33-36(18-27)44-15-14-43-33)23-46-35-19-34(45-22-26-7-4-6-25(16-26)20-39)29(17-31(35)38)21-40-13-3-2-10-32(40)37(41)42/h4-9,11-12,16-19,32H,2-3,10,13-15,21-23H2,1H3,(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 683.60 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118435111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).