methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C50H45N9O7 — CID 146239167

About methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 146239167) has the molecular formula C50H45N9O7 and a molecular weight of 883.97 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 146239167
• Molecular Formula: C50H45N9O7
• Molecular Weight: 883.97 g/mol
• Exact Mass: 883.34
• IUPAC Name: methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(C)nc2nn(Cc3ccc(Oc4ccc(Cc5cc(C(=O)OC)c6c(C)n(CCc7cc(C(=O)OC)c8c(C)n(-c9ccccc9)nc8n7)nc6n5)cc4)cc3)c(C)c12
• InChI: InChI=1S/C50H45N9O7/c1-28-23-39(48(60)63-5)43-30(3)58(55-45(43)51-28)27-33-15-19-38(20-16-33)66-37-17-13-32(14-18-37)24-35-26-41(50(62)65-7)42-29(2)57(54-46(42)53-35)22-21-34-25-40(49(61)64-6)44-31(4)59(56-47(44)52-34)36-11-9-8-10-12-36/h8-20,23,25-26H,21-22,24,27H2,1-7H3
• InChIKey: IFKHYIAFUJBZBP-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 180.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.97
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 146239167) is methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is COC(=O)c1cc(C)nc2nn(Cc3ccc(Oc4ccc(Cc5cc(C(=O)OC)c6c(C)n(CCc7cc(C(=O)OC)c8c(C)n(-c9ccccc9)nc8n7)nc6n5)cc4)cc3)c(C)c12.

What is the InChIKey of methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

The InChIKey is IFKHYIAFUJBZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N9O7/c1-28-23-39(48(60)63-5)43-30(3)58(55-45(43)51-28)27-33-15-19-38(20-16-33)66-37-17-13-32(14-18-37)24-35-26-41(50(62)65-7)42-29(2)57(54-46(42)53-35)22-21-34-25-40(49(61)64-6)44-31(4)59(56-47(44)52-34)36-11-9-8-10-12-36/h8-20,23,25-26H,21-22,24,27H2,1-7H3.

What are the key properties of methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?

methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 883.97 g/mol, XLogP of 8.18, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[[4-methoxycarbonyl-2-[2-(4-methoxycarbonyl-3-methyl-2-phenylpyrazolo[3,4-b]pyridin-6-yl)ethyl]-3-methylpyrazolo[3,4-b]pyridin-6-yl]methyl]phenoxy]phenyl]methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 146239167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).