tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C33H43BrFN5O5 — CID 156892393

IUPACtert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN1CCC[C@H]1COc1cc(N(C(=O)OC(C)(C)C)C2C3CC2N(C(=O)OC(C)(C)C)C3)c2cc(CCC#N)c(Br)c(F)c2n1
InChIInChI=1S/C33H43BrFN5O5/c1-32(2,3)44-30(41)39-17-20-15-24(39)29(20)40(31(42)45-33(4,5)6)23-16-25(43-18-21-11-9-13-38(21)7)37-28-22(23)14-19(10-8-12-36)26(34)27(28)35/h14,16,20-21,24,29H,8-11,13,15,17-18H2,1-7H3/t20?,21-,24?,29?/m0/s1
InChIKeyIGKMKDKVCFNRFH-ZLNDEODVSA-N
MW688.64 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892393) has the molecular formula C33H43BrFN5O5 and a molecular weight of 688.64 g/mol. Its IUPAC name is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892393
Molecular FormulaC33H43BrFN5O5
Molecular Weight688.64 g/mol
Exact Mass687.24
IUPAC Nametert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN1CCC[C@H]1COc1cc(N(C(=O)OC(C)(C)C)C2C3CC2N(C(=O)OC(C)(C)C)C3)c2cc(CCC#N)c(Br)c(F)c2n1
InChIInChI=1S/C33H43BrFN5O5/c1-32(2,3)44-30(41)39-17-20-15-24(39)29(20)40(31(42)45-33(4,5)6)23-16-25(43-18-21-11-9-13-38(21)7)37-28-22(23)14-19(10-8-12-36)26(34)27(28)35/h14,16,20-21,24,29H,8-11,13,15,17-18H2,1-7H3/t20?,21-,24?,29?/m0/s1
InChIKeyIGKMKDKVCFNRFH-ZLNDEODVSA-N
XLogP6.81
TPSA108.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]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 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892393) is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN1CCC[C@H]1COc1cc(N(C(=O)OC(C)(C)C)C2C3CC2N(C(=O)OC(C)(C)C)C3)c2cc(CCC#N)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is IGKMKDKVCFNRFH-ZLNDEODVSA-N. The full InChI is InChI=1S/C33H43BrFN5O5/c1-32(2,3)44-30(41)39-17-20-15-24(39)29(20)40(31(42)45-33(4,5)6)23-16-25(43-18-21-11-9-13-38(21)7)37-28-22(23)14-19(10-8-12-36)26(34)27(28)35/h14,16,20-21,24,29H,8-11,13,15,17-18H2,1-7H3/t20?,21-,24?,29?/m0/s1.
What are the key properties of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 688.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).