[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C35H43N3O6 — CID 72697389

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C35H43N3O6/c1-6-24-20-38-17-15-25(24)18-31(38)32(27-14-16-36-29-13-12-26(41-5)19-28(27)29)43-33(39)30(37-34(40)44-35(2,3)4)22-42-21-23-10-8-7-9-11-23/h6-14,16,19,24-25,30-32H,1,15,17-18,20-22H2,2-5H3,(H,37,40)/t24-,25-,30-,31-,32+/m0/s1
InChIKeyFXFKIUDPPXXQLB-CSHHSCGCSA-N
MW601.74 g/mol
LogP5.83
Rot. Bonds11

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 72697389) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
PubChem CID72697389
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C35H43N3O6/c1-6-24-20-38-17-15-25(24)18-31(38)32(27-14-16-36-29-13-12-26(41-5)19-28(27)29)43-33(39)30(37-34(40)44-35(2,3)4)22-42-21-23-10-8-7-9-11-23/h6-14,16,19,24-25,30-32H,1,15,17-18,20-22H2,2-5H3,(H,37,40)/t24-,25-,30-,31-,32+/m0/s1
InChIKeyFXFKIUDPPXXQLB-CSHHSCGCSA-N
XLogP5.83
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 72697389) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The InChIKey is FXFKIUDPPXXQLB-CSHHSCGCSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-6-24-20-38-17-15-25(24)18-31(38)32(27-14-16-36-29-13-12-26(41-5)19-28(27)29)43-33(39)30(37-34(40)44-35(2,3)4)22-42-21-23-10-8-7-9-11-23/h6-14,16,19,24-25,30-32H,1,15,17-18,20-22H2,2-5H3,(H,37,40)/t24-,25-,30-,31-,32+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 601.74 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 72697389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).