3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole

C56H70BN5O5 — CID 170529631

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole (PubChem CID 170529631) has the molecular formula C56H70BN5O5 and a molecular weight of 904.02 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole.

Molecular Properties

• Compound Name: 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole
• PubChem CID: 170529631
• Molecular Formula: C56H70BN5O5
• Molecular Weight: 904.02 g/mol
• Exact Mass: 903.55
• IUPAC Name: 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole
• SMILES: Cc1c(OC2CCC(CCCC(C)(C)N3CCN(c4cccc5c(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)nn(C)c45)CC3)CC2)cccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C56H70BN5O5/c1-40-47(57-66-55(4,5)56(6,7)67-57)24-16-26-49(40)65-44-29-27-41(28-30-44)22-17-33-54(2,3)62-36-34-61(35-37-62)48-25-15-23-45-51(59-60(8)52(45)48)46-31-32-50(63-38-42-18-11-9-12-19-42)58-53(46)64-39-43-20-13-10-14-21-43/h9-16,18-21,23-26,31-32,41,44H,17,22,27-30,33-39H2,1-8H3
• InChIKey: FBQMCDQYUAKFRA-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 83.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.02
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole?

The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole (CID 170529631) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole.

What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole?

The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole is Cc1c(OC2CCC(CCCC(C)(C)N3CCN(c4cccc5c(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)nn(C)c45)CC3)CC2)cccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole?

The InChIKey is FBQMCDQYUAKFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70BN5O5/c1-40-47(57-66-55(4,5)56(6,7)67-57)24-16-26-49(40)65-44-29-27-41(28-30-44)22-17-33-54(2,3)62-36-34-61(35-37-62)48-25-15-23-45-51(59-60(8)52(45)48)46-31-32-50(63-38-42-18-11-9-12-19-42)58-53(46)64-39-43-20-13-10-14-21-43/h9-16,18-21,23-26,31-32,41,44H,17,22,27-30,33-39H2,1-8H3.

What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole?

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole has a molecular weight of 904.02 g/mol, XLogP of 11.11, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methyl-7-[4-[2-methyl-5-[4-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexyl]pentan-2-yl]piperazin-1-yl]indazole is sourced from PubChem (CID 170529631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).