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

C37H32BrN3O6 — CID 118434922

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

(2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118434922) has the molecular formula C37H32BrN3O6 and a molecular weight of 694.58 g/mol. Its IUPAC name is (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 118434922
• Molecular Formula: C37H32BrN3O6
• Molecular Weight: 694.58 g/mol
• Exact Mass: 693.15
• IUPAC Name: (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: N#Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C#N)c(Br)cc2CN2CCCC[C@H]2C(=O)O)c1
• InChI: InChI=1S/C37H32BrN3O6/c38-31-16-28(21-41-12-2-1-9-32(41)37(42)43)34(46-22-25-6-3-5-24(15-25)19-39)18-35(31)47-23-27-7-4-8-29(30(27)20-40)26-10-11-33-36(17-26)45-14-13-44-33/h3-8,10-11,15-18,32H,1-2,9,12-14,21-23H2,(H,42,43)/t32-/m0/s1
• InChIKey: FIGDDEFZKIEMPU-YTTGMZPUSA-N
• XLogP: 7.23
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 118434922) is (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C#N)c(Br)cc2CN2CCCC[C@H]2C(=O)O)c1.

What is the InChIKey of (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is FIGDDEFZKIEMPU-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H32BrN3O6/c38-31-16-28(21-41-12-2-1-9-32(41)37(42)43)34(46-22-25-6-3-5-24(15-25)19-39)18-35(31)47-23-27-7-4-8-29(30(27)20-40)26-10-11-33-36(17-26)45-14-13-44-33/h3-8,10-11,15-18,32H,1-2,9,12-14,21-23H2,(H,42,43)/t32-/m0/s1.

What are the key properties of (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 694.58 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-bromo-4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(3-cyanophenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118434922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).