tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C29H32BrFN4O4S — CID 168734374

IUPACtert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCC#Cc1c(SC)nc2c(F)c(Br)c(CCC#N)cc2c1NC1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O4S/c1-29(2,3)39-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(40-5)34-26-19(25)13-16(9-8-12-32)22(30)23(26)31/h13,17,20,24H,7-9,11,14-15H2,1-5H3,(H,33,34)/t17-,20-,24?/m1/s1
InChIKeyHLFFFFSVQBCYNO-MFGNPCFQSA-N
MW631.57 g/mol
LogP6.04
Rot. Bonds7

About tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168734374) has the molecular formula C29H32BrFN4O4S and a molecular weight of 631.57 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID168734374
Molecular FormulaC29H32BrFN4O4S
Molecular Weight631.57 g/mol
Exact Mass630.13
IUPAC Nametert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCC#Cc1c(SC)nc2c(F)c(Br)c(CCC#N)cc2c1NC1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O4S/c1-29(2,3)39-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(40-5)34-26-19(25)13-16(9-8-12-32)22(30)23(26)31/h13,17,20,24H,7-9,11,14-15H2,1-5H3,(H,33,34)/t17-,20-,24?/m1/s1
InChIKeyHLFFFFSVQBCYNO-MFGNPCFQSA-N
XLogP6.04
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 175983990
tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-prop-1-ynylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168734445
(1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanyl-3-[2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]ethynyl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 174048441
tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 162207798
5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide
CID 174064208
tert-butyl 5-[[7-bromo-3-[(2-chloroacetyl)amino]-8-fluoro-6-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742816
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
(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 166791197
ethyl 6-(2-cyanoethyl)-7-(2,3-dichlorocyclohexa-1,3-dien-1-yl)-8-fluoro-2-methyl-4-[[(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]amino]quinoline-3-carboxylate
CID 176797377
(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 174219924
tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 168742802
butyl 5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175843142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168734374) is tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COC(=O)CCC#Cc1c(SC)nc2c(F)c(Br)c(CCC#N)cc2c1NC1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is HLFFFFSVQBCYNO-MFGNPCFQSA-N. The full InChI is InChI=1S/C29H32BrFN4O4S/c1-29(2,3)39-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(40-5)34-26-19(25)13-16(9-8-12-32)22(30)23(26)31/h13,17,20,24H,7-9,11,14-15H2,1-5H3,(H,33,34)/t17-,20-,24?/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 631.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-(5-methoxy-5-oxopent-1-ynyl)-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168734374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).