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

C33H42BrFN6O5 — CID 167438049

About 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

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 (PubChem CID 167438049) has the molecular formula C33H42BrFN6O5 and a molecular weight of 701.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167438049
• Molecular Formula: C33H42BrFN6O5
• Molecular Weight: 701.64 g/mol
• Exact Mass: 700.24
• IUPAC Name: 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
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(Br)c(/C=C/C#N)cc2c(CC(C)(C)OC(=O)NC2C3CC2N(C(=O)OC(C)(C)C)C3)c1N
• InChI: InChI=1S/C33H42BrFN6O5/c1-32(2,3)46-31(43)41-16-19-14-23(41)27(19)39-30(42)45-33(4,5)15-22-21-13-18(9-7-11-36)24(34)25(35)28(21)38-29(26(22)37)44-17-20-10-8-12-40(20)6/h7,9,13,19-20,23,27H,8,10,12,14-17,37H2,1-6H3,(H,39,42)/b9-7+/t19?,20-,23?,27?/m0/s1
• InChIKey: MKRKHHXIHSBNEM-XPZLPUIYSA-N
• XLogP: 5.78
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(/C=C/C#N)cc2c(CC(C)(C)OC(=O)NC2C3CC2N(C(=O)OC(C)(C)C)C3)c1N.

What is the InChIKey of 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?

The InChIKey is MKRKHHXIHSBNEM-XPZLPUIYSA-N. The full InChI is InChI=1S/C33H42BrFN6O5/c1-32(2,3)46-31(43)41-16-19-14-23(41)27(19)39-30(42)45-33(4,5)15-22-21-13-18(9-7-11-36)24(34)25(35)28(21)38-29(26(22)37)44-17-20-10-8-12-40(20)6/h7,9,13,19-20,23,27H,8,10,12,14-17,37H2,1-6H3,(H,39,42)/b9-7+/t19?,20-,23?,27?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 701.64 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167438049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).