ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C28H26N6O3 — CID 162651862

IUPACethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C28H26N6O3/c1-2-37-28(36)22-17-29-27-21(18-30-34(27)19-8-4-3-5-9-19)26(22)33-14-12-32(13-15-33)24-16-25(35)31-23-11-7-6-10-20(23)24/h3-11,16-18H,2,12-15H2,1H3,(H,31,35)
InChIKeyCGIJNHMCIDHTNE-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.77
Rot. Bonds5

About ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162651862) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162651862
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Nameethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C28H26N6O3/c1-2-37-28(36)22-17-29-27-21(18-30-34(27)19-8-4-3-5-9-19)26(22)33-14-12-32(13-15-33)24-16-25(35)31-23-11-7-6-10-20(23)24/h3-11,16-18H,2,12-15H2,1H3,(H,31,35)
InChIKeyCGIJNHMCIDHTNE-UHFFFAOYSA-N
XLogP3.77
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 162651862) is ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(=O)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is CGIJNHMCIDHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-2-37-28(36)22-17-29-27-21(18-30-34(27)19-8-4-3-5-9-19)26(22)33-14-12-32(13-15-33)24-16-25(35)31-23-11-7-6-10-20(23)24/h3-11,16-18H,2,12-15H2,1H3,(H,31,35).
What are the key properties of ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162651862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).