ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

C139H135N24O16+ — CID 159622832

About ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (PubChem CID 159622832) has the molecular formula C139H135N24O16+ and a molecular weight of 2397.76 g/mol. Its IUPAC name is ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

Molecular Properties

• Compound Name: ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• PubChem CID: 159622832
• Molecular Formula: C139H135N24O16+
• Molecular Weight: 2397.76 g/mol
• Exact Mass: 2396.05
• IUPAC Name: ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• SMILES: CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12
• InChI: InChI=1S/3C35H34N6O4.C34H32N6O4/c3*1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2;1-2-44-34(42)27-18-36-40-31(38(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24)16-28(37-33(27)40)26-17-35-32-25(26)14-9-15-39(32)29-21-43-22-30(29)41/h3*4-19,30-31H,3,20-23H2,1-2H3;3-18,29-30,41H,2,19-22H2,1H3/p+1/t3*30?,31-;29?,30-/m0000/s1
• InChIKey: KJXFUERJWNBRNF-LSBZFJGVSA-O
• XLogP: 21.48
• TPSA: 396.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 39
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2397.76
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The IUPAC name of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (CID 159622832) is ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

What is the SMILES notation for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The canonical SMILES for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5OC)cccc3-4)nc12.

What is the InChIKey of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The InChIKey is KJXFUERJWNBRNF-LSBZFJGVSA-O. The full InChI is InChI=1S/3C35H34N6O4.C34H32N6O4/c3*1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2;1-2-44-34(42)27-18-36-40-31(38(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24)16-28(37-33(27)40)26-17-35-32-25(26)14-9-15-39(32)29-21-43-22-30(29)41/h3*4-19,30-31H,3,20-23H2,1-2H3;3-18,29-30,41H,2,19-22H2,1H3/p+1/t3*30?,31-;29?,30-/m0000/s1.

What are the key properties of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) has a molecular weight of 2397.76 g/mol, XLogP of 21.48, 39 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;tris(ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is sourced from PubChem (CID 159622832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).