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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 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
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)nc12
InChIInChI=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
InChIKeyDSICJHNQXAONIA-ZSXSBBPPSA-O
MW589.68 g/mol
LogP4.48
Rot. Bonds9

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 NameEthyl 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 CID153486328
Molecular FormulaC34H33N6O4+
Molecular Weight589.68 g/mol
Exact Mass589.26
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3c[nH]c4c3ccc[n+]4C3COC[C@@H]3O)nc12
InChIInChI=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
InChIKeyDSICJHNQXAONIA-ZSXSBBPPSA-O
XLogP4.48
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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