ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

C17H24N4O2S — CID 99624269

IUPACethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1N1CCCC[C@@H](SC)C1
InChIInChI=1S/C17H24N4O2S/c1-4-23-17(22)14-9-18-16-13(10-19-20(16)2)15(14)21-8-6-5-7-12(11-21)24-3/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1
InChIKeyVUVQBSQRSYOKOH-GFCCVEGCSA-N
MW348.47 g/mol
LogP2.87
Rot. Bonds4

About ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 99624269) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID99624269
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Nameethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1N1CCCC[C@@H](SC)C1
InChIInChI=1S/C17H24N4O2S/c1-4-23-17(22)14-9-18-16-13(10-19-20(16)2)15(14)21-8-6-5-7-12(11-21)24-3/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1
InChIKeyVUVQBSQRSYOKOH-GFCCVEGCSA-N
XLogP2.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475802
ethyl 1-methyl-4-(8-methyl-2-azaspiro[4.4]nonan-2-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475735
ethyl 1-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475795
ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
4-(4-hydroxy-3-methylpiperidin-1-yl)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114678908
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048537
ethyl 6-ethoxy-4-(3-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 4157109
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457767
1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047467
ethyl 4-[3-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133277758

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 99624269) is ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1N1CCCC[C@@H](SC)C1.
What is the InChIKey of ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VUVQBSQRSYOKOH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-4-23-17(22)14-9-18-16-13(10-19-20(16)2)15(14)21-8-6-5-7-12(11-21)24-3/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 99624269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).