(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C36H32ClN5O4 — CID 138748944

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 138748944) has the molecular formula C36H32ClN5O4 and a molecular weight of 634.14 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)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-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 138748944
• Molecular Formula: C36H32ClN5O4
• Molecular Weight: 634.14 g/mol
• Exact Mass: 633.21
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2nccnc2c1
• InChI: InChI=1S/C36H32ClN5O4/c1-23-27(5-4-6-29(23)26-8-9-31-32(15-26)41-11-10-40-31)22-46-35-16-34(45-21-25-13-24(17-38)18-39-19-25)28(14-30(35)37)20-42-12-3-2-7-33(42)36(43)44/h4-6,8-11,13-16,18-19,33H,2-3,7,12,20-22H2,1H3,(H,43,44)/t33-/m0/s1
• InChIKey: STDOIPYSVOFITM-XIFFEERXSA-N
• XLogP: 7.12
• TPSA: 121.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.14
LogP ≤ 5	7.12
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-quinoxalin-6-ylphenyl)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-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 138748944) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)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-quinoxalin-6-ylphenyl)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-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2nccnc2c1.

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

The InChIKey is STDOIPYSVOFITM-XIFFEERXSA-N. The full InChI is InChI=1S/C36H32ClN5O4/c1-23-27(5-4-6-29(23)26-8-9-31-32(15-26)41-11-10-40-31)22-46-35-16-34(45-21-25-13-24(17-38)18-39-19-25)28(14-30(35)37)20-42-12-3-2-7-33(42)36(43)44/h4-6,8-11,13-16,18-19,33H,2-3,7,12,20-22H2,1H3,(H,43,44)/t33-/m0/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 634.14 g/mol, XLogP of 7.12, 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-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 138748944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).