tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate

C36H55BrClFN4O5Si — CID 156892116

IUPACtert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
SMILESCO/C=C/c1c(OC[C@H]2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H55BrClFN4O5Si/c1-35(2,3)48-34(44)43-17-13-23(20-24(43)14-19-47-49(9,10)36(4,5)6)40-31-26(15-18-45-8)33(46-22-25-12-11-16-42(25)7)41-32-27(31)21-28(38)29(37)30(32)39/h15,18,21,23-25H,11-14,16-17,19-20,22H2,1-10H3,(H,40,41)/b18-15+/t23-,24+,25+/m0/s1
InChIKeyBOCWSVMTYKVNCE-FNZUCNJESA-N
MW786.30 g/mol
LogP9.47
Rot. Bonds11

About tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate (PubChem CID 156892116) has the molecular formula C36H55BrClFN4O5Si and a molecular weight of 786.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
PubChem CID156892116
Molecular FormulaC36H55BrClFN4O5Si
Molecular Weight786.30 g/mol
Exact Mass784.28
IUPAC Nametert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
SMILESCO/C=C/c1c(OC[C@H]2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C36H55BrClFN4O5Si/c1-35(2,3)48-34(44)43-17-13-23(20-24(43)14-19-47-49(9,10)36(4,5)6)40-31-26(15-18-45-8)33(46-22-25-12-11-16-42(25)7)41-32-27(31)21-28(38)29(37)30(32)39/h15,18,21,23-25H,11-14,16-17,19-20,22H2,1-10H3,(H,40,41)/b18-15+/t23-,24+,25+/m0/s1
InChIKeyBOCWSVMTYKVNCE-FNZUCNJESA-N
XLogP9.47
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.30
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate (CID 156892116) is tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate is CO/C=C/c1c(OC[C@H]2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is BOCWSVMTYKVNCE-FNZUCNJESA-N. The full InChI is InChI=1S/C36H55BrClFN4O5Si/c1-35(2,3)48-34(44)43-17-13-23(20-24(43)14-19-47-49(9,10)36(4,5)6)40-31-26(15-18-45-8)33(46-22-25-12-11-16-42(25)7)41-32-27(31)21-28(38)29(37)30(32)39/h15,18,21,23-25H,11-14,16-17,19-20,22H2,1-10H3,(H,40,41)/b18-15+/t23-,24+,25+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 786.30 g/mol, XLogP of 9.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-[(E)-2-methoxyethenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).