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

C34H33N6O4+ — CID 153486328

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

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 (PubChem CID 153486328) has the molecular formula C34H33N6O4+ and a molecular weight of 589.68 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.

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
• PubChem CID: 153486328
• Molecular Formula: C34H33N6O4+
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.26
• 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
• SMILES: CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)nc12
• InChI: InChI=1S/C34H32N6O4/c1-2-44-34(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/h3-18,29-30,41H,2,19-22H2,1H3/p+1/t29?,30-/m0/s1
• InChIKey: DSICJHNQXAONIA-ZSXSBBPPSA-O
• XLogP: 4.48
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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?

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 (CID 153486328) 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.

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?

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 is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)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?

The InChIKey is DSICJHNQXAONIA-ZSXSBBPPSA-O. The full InChI is InChI=1S/C34H32N6O4/c1-2-44-34(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/h3-18,29-30,41H,2,19-22H2,1H3/p+1/t29?,30-/m0/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?

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 has a molecular weight of 589.68 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 153486328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).