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

C37H36ClN3O6 — CID 129019952

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019952) has the molecular formula C37H36ClN3O6 and a molecular weight of 654.16 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129019952
• Molecular Formula: C37H36ClN3O6
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.23
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1C)OCCO2
• InChI: InChI=1S/C37H36ClN3O6/c1-23-27(6-5-7-29(23)30-9-10-33-36(24(30)2)45-13-12-44-33)22-47-35-16-34(46-21-26-14-25(17-39)18-40-19-26)28(15-31(35)38)20-41-11-4-3-8-32(41)37(42)43/h5-7,9-10,14-16,18-19,32H,3-4,8,11-13,20-22H2,1-2H3,(H,42,43)/t32-/m0/s1
• InChIKey: LCYARRFACAOGTE-YTTGMZPUSA-N
• XLogP: 7.26
• TPSA: 114.14 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	654.16
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129019952) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1C)OCCO2.

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

The InChIKey is LCYARRFACAOGTE-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H36ClN3O6/c1-23-27(6-5-7-29(23)30-9-10-33-36(24(30)2)45-13-12-44-33)22-47-35-16-34(46-21-26-14-25(17-39)18-40-19-26)28(15-31(35)38)20-41-11-4-3-8-32(41)37(42)43/h5-7,9-10,14-16,18-19,32H,3-4,8,11-13,20-22H2,1-2H3,(H,42,43)/t32-/m0/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 654.16 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).