4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C29H38N4O5Si — CID 68922706

About 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922706) has the molecular formula C29H38N4O5Si and a molecular weight of 550.73 g/mol. Its IUPAC name is 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
• PubChem CID: 68922706
• Molecular Formula: C29H38N4O5Si
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCc1c(OCc2ccc(C#N)nc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
• InChI: InChI=1S/C29H38N4O5Si/c1-29(2,3)39(4,5)37-19-24-26(36-18-21-6-8-22(16-30)31-17-21)11-9-23-25(32-38-27(23)24)10-7-20-12-14-33(15-13-20)28(34)35/h6,8-9,11,17,20H,7,10,12-15,18-19H2,1-5H3,(H,34,35)
• InChIKey: SWRIGNXOUDBKAJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922706) is 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1c(OCc2ccc(C#N)nc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.

What is the InChIKey of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?

The InChIKey is SWRIGNXOUDBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5Si/c1-29(2,3)39(4,5)37-19-24-26(36-18-21-6-8-22(16-30)31-17-21)11-9-23-25(32-38-27(23)24)10-7-20-12-14-33(15-13-20)28(34)35/h6,8-9,11,17,20H,7,10,12-15,18-19H2,1-5H3,(H,34,35).

What are the key properties of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?

4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 550.73 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(6-cyano-3-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).