1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid

C88H112BClN12O11 — CID 157481240

About 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid

1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid (PubChem CID 157481240) has the molecular formula C88H112BClN12O11 and a molecular weight of 1560.20 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid
• PubChem CID: 157481240
• Molecular Formula: C88H112BClN12O11
• Molecular Weight: 1560.20 g/mol
• Exact Mass: 1558.84
• IUPAC Name: 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid
• SMILES: O=C(CO)c1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.O=C(O)c1cc(-c2ccc(CCN3CCOCC3)cc2)c2c(C3CCC3)nn(C3CCCCC3)c2n1.O=C(O)c1cc(-c2ccc(CCN3CCOCC3)cc2)c2c(C3CCC3)nn(C3CCCCC3)c2n1.OB(O)c1ccc(CCN2CCOCC2)cc1
• InChI: InChI=1S/2C29H36N4O3.C18H22ClN3O2.C12H18BNO3/c2*34-29(35)25-19-24(21-11-9-20(10-12-21)13-14-32-15-17-36-18-16-32)26-27(22-5-4-6-22)31-33(28(26)30-25)23-7-2-1-3-8-23;19-13-9-14(15(24)10-23)20-18-16(13)17(11-5-4-6-11)21-22(18)12-7-2-1-3-8-12;15-13(16)12-3-1-11(2-4-12)5-6-14-7-9-17-10-8-14/h2*9-12,19,22-23H,1-8,13-18H2,(H,34,35);9,11-12,23H,1-8,10H2;1-4,15-16H,5-10H2
• InChIKey: BWEJYHWMXIXUNG-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 281.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.20
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid?

The IUPAC name of 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid (CID 157481240) is 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid.

What is the SMILES notation for 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid?

The canonical SMILES for 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid is O=C(CO)c1cc(Cl)c2c(C3CCC3)nn(C3CCCCC3)c2n1.O=C(O)c1cc(-c2ccc(CCN3CCOCC3)cc2)c2c(C3CCC3)nn(C3CCCCC3)c2n1.O=C(O)c1cc(-c2ccc(CCN3CCOCC3)cc2)c2c(C3CCC3)nn(C3CCCCC3)c2n1.OB(O)c1ccc(CCN2CCOCC2)cc1.

What is the InChIKey of 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid?

The InChIKey is BWEJYHWMXIXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H36N4O3.C18H22ClN3O2.C12H18BNO3/c2*34-29(35)25-19-24(21-11-9-20(10-12-21)13-14-32-15-17-36-18-16-32)26-27(22-5-4-6-22)31-33(28(26)30-25)23-7-2-1-3-8-23;19-13-9-14(15(24)10-23)20-18-16(13)17(11-5-4-6-11)21-22(18)12-7-2-1-3-8-12;15-13(16)12-3-1-11(2-4-12)5-6-14-7-9-17-10-8-14/h2*9-12,19,22-23H,1-8,13-18H2,(H,34,35);9,11-12,23H,1-8,10H2;1-4,15-16H,5-10H2.

What are the key properties of 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid?

1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid has a molecular weight of 1560.20 g/mol, XLogP of 14.16, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-cyclobutyl-1-cyclohexylpyrazolo[5,4-b]pyridin-6-yl)-2-hydroxyethanone;bis(3-cyclobutyl-1-cyclohexyl-4-[4-(2-morpholin-4-ylethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid);[4-(2-morpholin-4-ylethyl)phenyl]boronic acid is sourced from PubChem (CID 157481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).