5-O-benzyl 1-O-[(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]pentanedioate

C37H45N3O7 — CID 72697390

IUPAC5-O-benzyl 1-O-[(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]pentanedioate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C37H45N3O7/c1-6-25-22-40-19-17-26(25)20-32(40)34(28-16-18-38-30-13-12-27(44-5)21-29(28)30)46-35(42)31(39-36(43)47-37(2,3)4)14-15-33(41)45-23-24-10-8-7-9-11-24/h6-13,16,18,21,25-26,31-32,34H,1,14-15,17,19-20,22-23H2,2-5H3,(H,39,43)/t25-,26-,31-,32-,34+/m0/s1
InChIKeyTXACGLJNJIBWAK-BDHMCGCRSA-N
MW643.78 g/mol
LogP6.14
Rot. Bonds12

About 5-O-benzyl 1-O-[(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]pentanedioate

5-O-benzyl 1-O-[(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]pentanedioate (PubChem CID 72697390) has the molecular formula C37H45N3O7 and a molecular weight of 643.78 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[(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]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[(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]pentanedioate
PubChem CID72697390
Molecular FormulaC37H45N3O7
Molecular Weight643.78 g/mol
Exact Mass643.33
IUPAC Name5-O-benzyl 1-O-[(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]pentanedioate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C37H45N3O7/c1-6-25-22-40-19-17-26(25)20-32(40)34(28-16-18-38-30-13-12-27(44-5)21-29(28)30)46-35(42)31(39-36(43)47-37(2,3)4)14-15-33(41)45-23-24-10-8-7-9-11-24/h6-13,16,18,21,25-26,31-32,34H,1,14-15,17,19-20,22-23H2,2-5H3,(H,39,43)/t25-,26-,31-,32-,34+/m0/s1
InChIKeyTXACGLJNJIBWAK-BDHMCGCRSA-N
XLogP6.14
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-[(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]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[(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]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[(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]pentanedioate (CID 72697390) is 5-O-benzyl 1-O-[(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]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[(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]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[(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]pentanedioate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 5-O-benzyl 1-O-[(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]pentanedioate?
The InChIKey is TXACGLJNJIBWAK-BDHMCGCRSA-N. The full InChI is InChI=1S/C37H45N3O7/c1-6-25-22-40-19-17-26(25)20-32(40)34(28-16-18-38-30-13-12-27(44-5)21-29(28)30)46-35(42)31(39-36(43)47-37(2,3)4)14-15-33(41)45-23-24-10-8-7-9-11-24/h6-13,16,18,21,25-26,31-32,34H,1,14-15,17,19-20,22-23H2,2-5H3,(H,39,43)/t25-,26-,31-,32-,34+/m0/s1.
What are the key properties of 5-O-benzyl 1-O-[(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]pentanedioate?
5-O-benzyl 1-O-[(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]pentanedioate has a molecular weight of 643.78 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[(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]pentanedioate is sourced from PubChem (CID 72697390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).