2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate

C31H30ClN5O6 — CID 149116942

About 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate

2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate (PubChem CID 149116942) has the molecular formula C31H30ClN5O6 and a molecular weight of 604.06 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate
• PubChem CID: 149116942
• Molecular Formula: C31H30ClN5O6
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.19
• IUPAC Name: 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate
• SMILES: O=C(Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1)OCCn1ccnc1
• InChI: InChI=1S/C31H30ClN5O6/c32-24-15-25-30(36-31(34-25)43-23-14-26(39)27(16-38)42-17-23)35-29(24)22-7-5-21(6-8-22)20-3-1-19(2-4-20)13-28(40)41-12-11-37-10-9-33-18-37/h1-10,15,18,23,26-27,38-39H,11-14,16-17H2,(H,34,35,36)/t23-,26+,27-/m1/s1
• InChIKey: QYTCUCHARSOODI-DURWQBQJSA-N
• XLogP: 3.82
• TPSA: 144.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate?

The IUPAC name of 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate (CID 149116942) is 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate.

What is the SMILES notation for 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate?

The canonical SMILES for 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate is O=C(Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1)OCCn1ccnc1.

What is the InChIKey of 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate?

The InChIKey is QYTCUCHARSOODI-DURWQBQJSA-N. The full InChI is InChI=1S/C31H30ClN5O6/c32-24-15-25-30(36-31(34-25)43-23-14-26(39)27(16-38)42-17-23)35-29(24)22-7-5-21(6-8-22)20-3-1-19(2-4-20)13-28(40)41-12-11-37-10-9-33-18-37/h1-10,15,18,23,26-27,38-39H,11-14,16-17H2,(H,34,35,36)/t23-,26+,27-/m1/s1.

What are the key properties of 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate?

2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate has a molecular weight of 604.06 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 149116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).