tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate

C26H39N3O4Si — CID 71073389

IUPACtert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CCCOc2ccccc2-c2cn(COCC[Si](C)(C)C)c1n2
InChIInChI=1S/C26H39N3O4Si/c1-26(2,3)33-25(30)28-21-13-8-7-11-15-32-23-14-10-9-12-20(23)22-18-29(24(21)27-22)19-31-16-17-34(4,5)6/h7-10,12,14,18,21H,11,13,15-17,19H2,1-6H3,(H,28,30)
InChIKeyIXIFEANFYLJVNQ-UHFFFAOYSA-N
MW485.70 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate

tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate (PubChem CID 71073389) has the molecular formula C26H39N3O4Si and a molecular weight of 485.70 g/mol. Its IUPAC name is tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate
PubChem CID71073389
Molecular FormulaC26H39N3O4Si
Molecular Weight485.70 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CCCOc2ccccc2-c2cn(COCC[Si](C)(C)C)c1n2
InChIInChI=1S/C26H39N3O4Si/c1-26(2,3)33-25(30)28-21-13-8-7-11-15-32-23-14-10-9-12-20(23)22-18-29(24(21)27-22)19-31-16-17-34(4,5)6/h7-10,12,14,18,21H,11,13,15-17,19H2,1-6H3,(H,28,30)
InChIKeyIXIFEANFYLJVNQ-UHFFFAOYSA-N
XLogP6.16
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate (CID 71073389) is tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate is CC(C)(C)OC(=O)NC1CC=CCCOc2ccccc2-c2cn(COCC[Si](C)(C)C)c1n2.
What is the InChIKey of tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate?
The InChIKey is IXIFEANFYLJVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4Si/c1-26(2,3)33-25(30)28-21-13-8-7-11-15-32-23-14-10-9-12-20(23)22-18-29(24(21)27-22)19-31-16-17-34(4,5)6/h7-10,12,14,18,21H,11,13,15-17,19H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate?
tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate has a molecular weight of 485.70 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate is sourced from PubChem (CID 71073389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).