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

C29H32BrFN4O5 — CID 156892238

IUPACtert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCC#Cc1c(OC)nc2c(F)c(Br)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(39-5)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
InChIKeyOCIFCAFRCFKMPV-PWAGRJGVSA-N
MW615.50 g/mol
LogP5.33
Rot. Bonds7

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

tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892238) has the molecular formula C29H32BrFN4O5 and a molecular weight of 615.50 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892238
Molecular FormulaC29H32BrFN4O5
Molecular Weight615.50 g/mol
Exact Mass614.15
IUPAC Nametert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCC#Cc1c(OC)nc2c(F)c(Br)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(39-5)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
InChIKeyOCIFCAFRCFKMPV-PWAGRJGVSA-N
XLogP5.33
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.50
LogP ≤ 55.33
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,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892238) is tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COC(=O)CCC#Cc1c(OC)nc2c(F)c(Br)c(CCC#N)cc2c1N[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is OCIFCAFRCFKMPV-PWAGRJGVSA-N. The full InChI is InChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)35-15-17-14-20(35)24(17)33-25-18(10-6-7-11-21(36)38-4)27(39-5)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,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 615.50 g/mol, XLogP of 5.33, 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,5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methoxy-3-(5-methoxy-5-oxopent-1-ynyl)quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).