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

C34H51BrClFN4O5Si — CID 156892381

IUPACtert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C2)c1C=O
InChIInChI=1S/C34H51BrClFN4O5Si/c1-33(2,3)46-32(43)41-15-12-21(17-22(41)13-16-45-47(8,9)34(4,5)6)38-29-24-18-26(36)27(35)28(37)30(24)39-31(25(29)19-42)44-20-23-11-10-14-40(23)7/h18-19,21-23H,10-17,20H2,1-9H3,(H,38,39)/t21-,22+,23-/m0/s1
InChIKeyVQOMZLFQNGQVIO-ZRBLBEILSA-N
MW758.25 g/mol
LogP8.67
Rot. Bonds10

About tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate (PubChem CID 156892381) has the molecular formula C34H51BrClFN4O5Si and a molecular weight of 758.25 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
PubChem CID156892381
Molecular FormulaC34H51BrClFN4O5Si
Molecular Weight758.25 g/mol
Exact Mass756.25
IUPAC Nametert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C2)c1C=O
InChIInChI=1S/C34H51BrClFN4O5Si/c1-33(2,3)46-32(43)41-15-12-21(17-22(41)13-16-45-47(8,9)34(4,5)6)38-29-24-18-26(36)27(35)28(37)30(24)39-31(25(29)19-42)44-20-23-11-10-14-40(23)7/h18-19,21-23H,10-17,20H2,1-9H3,(H,38,39)/t21-,22+,23-/m0/s1
InChIKeyVQOMZLFQNGQVIO-ZRBLBEILSA-N
XLogP8.67
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.25
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane
CID 175821948
tert-butyl (1R,4R,5S)-5-[(3-amino-7-bromo-2,6-dichloro-8-fluoroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 158685183
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl)-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892373
tert-butyl 5-[[1-[3-amino-7-bromo-6-[(E)-2-cyanoethenyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-2-methylpropan-2-yl]oxycarbonylamino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 167438049
7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146597978
7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 171102331
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
CID 162403149
tert-butyl (2S,4S)-4-(7-bromo-4,8-dichloro-6-fluorotriazolo[4,5-c]quinolin-1-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 176778073
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 168734489
4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 158637859
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate (CID 156892381) is tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-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-formyl-2-[[(2S)-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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)C2)c1C=O.
What is the InChIKey of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is VQOMZLFQNGQVIO-ZRBLBEILSA-N. The full InChI is InChI=1S/C34H51BrClFN4O5Si/c1-33(2,3)46-32(43)41-15-12-21(17-22(41)13-16-45-47(8,9)34(4,5)6)38-29-24-18-26(36)27(35)28(37)30(24)39-31(25(29)19-42)44-20-23-11-10-14-40(23)7/h18-19,21-23H,10-17,20H2,1-9H3,(H,38,39)/t21-,22+,23-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 758.25 g/mol, XLogP of 8.67, 10 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-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156892381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).