benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate

C36H42N6O6S — CID 126742855

IUPACbenzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate
SMILESCOC1CCN(c2cc(C(=O)NS(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C36H42N6O6S/c1-47-28-15-19-40(20-16-28)31-23-30(37-34-32(31)33(26-11-8-12-26)38-42(34)27-13-6-3-7-14-27)35(43)39-49(45,46)29-17-21-41(22-18-29)36(44)48-24-25-9-4-2-5-10-25/h2-7,9-10,13-14,23,26,28-29H,8,11-12,15-22,24H2,1H3,(H,39,43)
InChIKeyJTCBYKNXRCSJTF-UHFFFAOYSA-N
MW686.84 g/mol
LogP5.16
Rot. Bonds9

About benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate

benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate (PubChem CID 126742855) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate
PubChem CID126742855
Molecular FormulaC36H42N6O6S
Molecular Weight686.84 g/mol
Exact Mass686.29
IUPAC Namebenzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate
SMILESCOC1CCN(c2cc(C(=O)NS(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C36H42N6O6S/c1-47-28-15-19-40(20-16-28)31-23-30(37-34-32(31)33(26-11-8-12-26)38-42(34)27-13-6-3-7-14-27)35(43)39-49(45,46)29-17-21-41(22-18-29)36(44)48-24-25-9-4-2-5-10-25/h2-7,9-10,13-14,23,26,28-29H,8,11-12,15-22,24H2,1H3,(H,39,43)
InChIKeyJTCBYKNXRCSJTF-UHFFFAOYSA-N
XLogP5.16
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-cyclobutyl-N-(2-methoxyethylsulfonyl)-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741831
benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate
CID 146587257
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-N-cyclopropylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741589
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742201
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
3-cyclobutyl-N-methylsulfonyl-1-phenyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741852
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743177
4-(2-azaspiro[3.4]octan-2-yl)-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742632
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate (CID 126742855) is benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate is COC1CCN(c2cc(C(=O)NS(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate?
The InChIKey is JTCBYKNXRCSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-47-28-15-19-40(20-16-28)31-23-30(37-34-32(31)33(26-11-8-12-26)38-42(34)27-13-6-3-7-14-27)35(43)39-49(45,46)29-17-21-41(22-18-29)36(44)48-24-25-9-4-2-5-10-25/h2-7,9-10,13-14,23,26,28-29H,8,11-12,15-22,24H2,1H3,(H,39,43).
What are the key properties of benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate?
benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate has a molecular weight of 686.84 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 126742855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).