tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane

C37H51N3O5Si — CID 165127072

About tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane (PubChem CID 165127072) has the molecular formula C37H51N3O5Si and a molecular weight of 645.92 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane
• PubChem CID: 165127072
• Molecular Formula: C37H51N3O5Si
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.36
• IUPAC Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane
• SMILES: C[C@H](CCOC[C@@H](C)Oc1cccc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)OCc1ccccc1
• InChI: InChI=1S/C37H51N3O5Si/c1-27(43-26-29-14-9-8-10-15-29)21-23-41-25-28(2)44-34-17-13-16-32(38-34)36-31-24-30(45-46(6,7)37(3,4)5)19-20-33(31)40(39-36)35-18-11-12-22-42-35/h8-10,13-17,19-20,24,27-28,35H,11-12,18,21-23,25-26H2,1-7H3/t27-,28-,35?/m1/s1
• InChIKey: ZZTAMWVMEHPMPN-BEUNPLSASA-N
• XLogP: 8.96
• TPSA: 76.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane (CID 165127072) is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane is C[C@H](CCOC[C@@H](C)Oc1cccc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)OCc1ccccc1.

What is the InChIKey of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane?

The InChIKey is ZZTAMWVMEHPMPN-BEUNPLSASA-N. The full InChI is InChI=1S/C37H51N3O5Si/c1-27(43-26-29-14-9-8-10-15-29)21-23-41-25-28(2)44-34-17-13-16-32(38-34)36-31-24-30(45-46(6,7)37(3,4)5)19-20-33(31)40(39-36)35-18-11-12-22-42-35/h8-10,13-17,19-20,24,27-28,35H,11-12,18,21-23,25-26H2,1-7H3/t27-,28-,35?/m1/s1.

What are the key properties of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane?

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane has a molecular weight of 645.92 g/mol, XLogP of 8.96, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane is sourced from PubChem (CID 165127072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).