tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate

C40H58FN7O4Si2 — CID 66980243

IUPACtert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate
SMILESCc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c12
InChIInChI=1S/C40H58FN7O4Si2/c1-28-25-47(32-13-15-45(16-14-32)39(49)52-40(2,3)4)37-35(28)38(46(26-50-17-19-53(5,6)7)27-51-18-20-54(8,9)10)48-36(44-37)33(24-43-48)30-21-29-22-31(41)11-12-34(29)42-23-30/h11-12,21-25,32H,13-20,26-27H2,1-10H3
InChIKeyUJVTXLYBGFTYPG-UHFFFAOYSA-N
MW776.12 g/mol
LogP9.35
Rot. Bonds13

About tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate (PubChem CID 66980243) has the molecular formula C40H58FN7O4Si2 and a molecular weight of 776.12 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate
PubChem CID66980243
Molecular FormulaC40H58FN7O4Si2
Molecular Weight776.12 g/mol
Exact Mass775.41
IUPAC Nametert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate
SMILESCc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c12
InChIInChI=1S/C40H58FN7O4Si2/c1-28-25-47(32-13-15-45(16-14-32)39(49)52-40(2,3)4)37-35(28)38(46(26-50-17-19-53(5,6)7)27-51-18-20-54(8,9)10)48-36(44-37)33(24-43-48)30-21-29-22-31(41)11-12-34(29)42-23-30/h11-12,21-25,32H,13-20,26-27H2,1-10H3
InChIKeyUJVTXLYBGFTYPG-UHFFFAOYSA-N
XLogP9.35
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate (CID 66980243) is tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate is Cc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c12.
What is the InChIKey of tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate?
The InChIKey is UJVTXLYBGFTYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58FN7O4Si2/c1-28-25-47(32-13-15-45(16-14-32)39(49)52-40(2,3)4)37-35(28)38(46(26-50-17-19-53(5,6)7)27-51-18-20-54(8,9)10)48-36(44-37)33(24-43-48)30-21-29-22-31(41)11-12-34(29)42-23-30/h11-12,21-25,32H,13-20,26-27H2,1-10H3.
What are the key properties of tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate has a molecular weight of 776.12 g/mol, XLogP of 9.35, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[bis(2-trimethylsilylethoxymethyl)amino]-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66980243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).