ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C28H25ClN6O2 — CID 162661132

IUPACethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C28H25ClN6O2/c1-2-37-28(36)23-17-31-27-22(18-32-35(27)20-6-4-3-5-7-20)26(23)34-14-12-33(13-15-34)25-10-11-30-24-16-19(29)8-9-21(24)25/h3-11,16-18H,2,12-15H2,1H3
InChIKeyPAJHYLQXUUZDDX-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.13
Rot. Bonds5

About ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162661132) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162661132
Molecular FormulaC28H25ClN6O2
Molecular Weight513.00 g/mol
Exact Mass512.17
IUPAC Nameethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C28H25ClN6O2/c1-2-37-28(36)23-17-31-27-22(18-32-35(27)20-6-4-3-5-7-20)26(23)34-14-12-33(13-15-34)25-10-11-30-24-16-19(29)8-9-21(24)25/h3-11,16-18H,2,12-15H2,1H3
InChIKeyPAJHYLQXUUZDDX-UHFFFAOYSA-N
XLogP5.13
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 162661132) is ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PAJHYLQXUUZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c1-2-37-28(36)23-17-31-27-22(18-32-35(27)20-6-4-3-5-7-20)26(23)34-14-12-33(13-15-34)25-10-11-30-24-16-19(29)8-9-21(24)25/h3-11,16-18H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 513.00 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162661132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).