ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate

C24H25N7O3 — CID 155522864

IUPACethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2[nH]nc3ncccc23)CC1
InChIInChI=1S/C24H25N7O3/c1-2-34-24(33)18-14-26-19-8-4-3-6-16(19)21(18)31-12-10-30(11-13-31)15-20(32)27-23-17-7-5-9-25-22(17)28-29-23/h3-9,14H,2,10-13,15H2,1H3,(H2,25,27,28,29,32)
InChIKeyLEMLONYYHOVZFQ-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.44
Rot. Bonds6

About ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate

ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 155522864) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID155522864
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Nameethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2[nH]nc3ncccc23)CC1
InChIInChI=1S/C24H25N7O3/c1-2-34-24(33)18-14-26-19-8-4-3-6-16(19)21(18)31-12-10-30(11-13-31)15-20(32)27-23-17-7-5-9-25-22(17)28-29-23/h3-9,14H,2,10-13,15H2,1H3,(H2,25,27,28,29,32)
InChIKeyLEMLONYYHOVZFQ-UHFFFAOYSA-N
XLogP2.44
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate (CID 155522864) is ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2[nH]nc3ncccc23)CC1.
What is the InChIKey of ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is LEMLONYYHOVZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-2-34-24(33)18-14-26-19-8-4-3-6-16(19)21(18)31-12-10-30(11-13-31)15-20(32)27-23-17-7-5-9-25-22(17)28-29-23/h3-9,14H,2,10-13,15H2,1H3,(H2,25,27,28,29,32).
What are the key properties of ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate?
ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-oxo-2-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)ethyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 155522864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).