2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

C58H44N6O6 — CID 146239132

IUPAC2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1c2c(C(=O)O)cc(C#Cc3ccc(-c4ccc(Oc5ccc(Cn6nc7nc(CCc8ccccc8)cc(C(=O)O)c7c6C)cc5)cc4)cc3)nc2nn1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C58H44N6O6/c1-37-53-51(57(65)66)33-45(25-15-39-9-5-3-6-10-39)59-55(53)61-64(37)36-42-19-29-49(30-20-42)70-50-31-23-44(24-32-50)43-21-13-40(14-22-43)16-26-46-34-52(58(67)68)54-38(2)63(62-56(54)60-46)35-41-17-27-48(28-18-41)69-47-11-7-4-8-12-47/h3-14,17-24,27-34H,15,25,35-36H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyRCLJDKFKYOJKKO-UHFFFAOYSA-N
MW921.03 g/mol
LogP11.72
Rot. Bonds14

About 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 146239132) has the molecular formula C58H44N6O6 and a molecular weight of 921.03 g/mol. Its IUPAC name is 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID146239132
Molecular FormulaC58H44N6O6
Molecular Weight921.03 g/mol
Exact Mass920.33
IUPAC Name2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1c2c(C(=O)O)cc(C#Cc3ccc(-c4ccc(Oc5ccc(Cn6nc7nc(CCc8ccccc8)cc(C(=O)O)c7c6C)cc5)cc4)cc3)nc2nn1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C58H44N6O6/c1-37-53-51(57(65)66)33-45(25-15-39-9-5-3-6-10-39)59-55(53)61-64(37)36-42-19-29-49(30-20-42)70-50-31-23-44(24-32-50)43-21-13-40(14-22-43)16-26-46-34-52(58(67)68)54-38(2)63(62-56(54)60-46)35-41-17-27-48(28-18-41)69-47-11-7-4-8-12-47/h3-14,17-24,27-34H,15,25,35-36H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyRCLJDKFKYOJKKO-UHFFFAOYSA-N
XLogP11.72
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 146239132) is 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1c2c(C(=O)O)cc(C#Cc3ccc(-c4ccc(Oc5ccc(Cn6nc7nc(CCc8ccccc8)cc(C(=O)O)c7c6C)cc5)cc4)cc3)nc2nn1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is RCLJDKFKYOJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N6O6/c1-37-53-51(57(65)66)33-45(25-15-39-9-5-3-6-10-39)59-55(53)61-64(37)36-42-19-29-49(30-20-42)70-50-31-23-44(24-32-50)43-21-13-40(14-22-43)16-26-46-34-52(58(67)68)54-38(2)63(62-56(54)60-46)35-41-17-27-48(28-18-41)69-47-11-7-4-8-12-47/h3-14,17-24,27-34H,15,25,35-36H2,1-2H3,(H,65,66)(H,67,68).
What are the key properties of 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid?
2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 921.03 g/mol, XLogP of 11.72, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[2-[4-carboxy-3-methyl-2-[(4-phenoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-6-yl]ethynyl]phenyl]phenoxy]phenyl]methyl]-3-methyl-6-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 146239132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).