tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate

C37H43N3O5Si — CID 67067791

About tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate (PubChem CID 67067791) has the molecular formula C37H43N3O5Si and a molecular weight of 637.85 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 67067791
• Molecular Formula: C37H43N3O5Si
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.30
• IUPAC Name: tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4c(ccc5ncn(COCC[Si](C)(C)C)c54)c3=O)cc2)CCC1
• InChI: InChI=1S/C37H43N3O5Si/c1-36(2,3)45-35(42)39-37(19-10-20-37)27-15-13-25(14-16-27)30-32(41)28-17-18-29-31(34(28)44-33(30)26-11-8-7-9-12-26)40(23-38-29)24-43-21-22-46(4,5)6/h7-9,11-18,23H,10,19-22,24H2,1-6H3,(H,39,42)
• InChIKey: MCCKDKBPGCMSAN-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate (CID 67067791) is tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4c(ccc5ncn(COCC[Si](C)(C)C)c54)c3=O)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is MCCKDKBPGCMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5Si/c1-36(2,3)45-35(42)39-37(19-10-20-37)27-15-13-25(14-16-27)30-32(41)28-17-18-29-31(34(28)44-33(30)26-11-8-7-9-12-26)40(23-38-29)24-43-21-22-46(4,5)6/h7-9,11-18,23H,10,19-22,24H2,1-6H3,(H,39,42).

What are the key properties of tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 637.85 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[6-oxo-8-phenyl-1-(2-trimethylsilylethoxymethyl)pyrano[2,3-e]benzimidazol-7-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67067791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).