2-(dimethylamino)ethyl 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

C30H33ClN4O6 — CID 157312597

About 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 157312597) has the molecular formula C30H33ClN4O6 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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: 157312597
• Molecular Formula: C30H33ClN4O6
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-(dimethylamino)ethyl 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: CN(C)CCOC(=O)Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C30H33ClN4O6/c1-35(2)11-12-39-27(38)13-18-3-5-19(6-4-18)20-7-9-21(10-8-20)28-23(31)15-24-29(33-28)34-30(32-24)41-22-14-25(37)26(16-36)40-17-22/h3-10,15,22,25-26,36-37H,11-14,16-17H2,1-2H3,(H,32,33,34)/t22-,25+,26-/m1/s1
• InChIKey: NPNKCVAKCDKFBY-ZSQFBXSQSA-N
• XLogP: 3.48
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 157312597) is 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 CN(C)CCOC(=O)Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 2-(dimethylamino)ethyl 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 NPNKCVAKCDKFBY-ZSQFBXSQSA-N. The full InChI is InChI=1S/C30H33ClN4O6/c1-35(2)11-12-39-27(38)13-18-3-5-19(6-4-18)20-7-9-21(10-8-20)28-23(31)15-24-29(33-28)34-30(32-24)41-22-14-25(37)26(16-36)40-17-22/h3-10,15,22,25-26,36-37H,11-14,16-17H2,1-2H3,(H,32,33,34)/t22-,25+,26-/m1/s1.

What are the key properties of 2-(dimethylamino)ethyl 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-(dimethylamino)ethyl 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 581.07 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 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 157312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).