methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate

C32H35ClN4O6 — CID 168904396

About methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate

methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate (PubChem CID 168904396) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate
• PubChem CID: 168904396
• Molecular Formula: C32H35ClN4O6
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.22
• IUPAC Name: methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1CC(Oc2nc3nc(-c4ccc(-c5ccc(CN6CC(COCCO)C6)cc5)cc4)c(Cl)cc3[nH]2)CCO1
• InChI: InChI=1S/C32H35ClN4O6/c1-40-31(39)28-14-25(10-12-42-28)43-32-34-27-15-26(33)29(35-30(27)36-32)24-8-6-23(7-9-24)22-4-2-20(3-5-22)16-37-17-21(18-37)19-41-13-11-38/h2-9,15,21,25,28,38H,10-14,16-19H2,1H3,(H,34,35,36)/t25?,28-/m0/s1
• InChIKey: PXAOIOJQFDEDOE-NMXAJACMSA-N
• XLogP: 4.49
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate (CID 168904396) is methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate is COC(=O)[C@@H]1CC(Oc2nc3nc(-c4ccc(-c5ccc(CN6CC(COCCO)C6)cc5)cc4)c(Cl)cc3[nH]2)CCO1.

What is the InChIKey of methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate?

The InChIKey is PXAOIOJQFDEDOE-NMXAJACMSA-N. The full InChI is InChI=1S/C32H35ClN4O6/c1-40-31(39)28-14-25(10-12-42-28)43-32-34-27-15-26(33)29(35-30(27)36-32)24-8-6-23(7-9-24)22-4-2-20(3-5-22)16-37-17-21(18-37)19-41-13-11-38/h2-9,15,21,25,28,38H,10-14,16-19H2,1H3,(H,34,35,36)/t25?,28-/m0/s1.

What are the key properties of methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate?

methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate has a molecular weight of 607.11 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 168904396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).