[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

C42H48N4O7 — CID 72697391

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C42H48N4O7/c1-3-31-26-46-23-20-32(31)24-38(46)39(34-19-22-43-36-18-17-33(50-2)25-35(34)36)53-40(47)37(45-42(49)52-28-30-14-8-5-9-15-30)16-10-11-21-44-41(48)51-27-29-12-6-4-7-13-29/h3-9,12-15,17-19,22,25,31-32,37-39H,1,10-11,16,20-21,23-24,26-28H2,2H3,(H,44,48)(H,45,49)/t31-,32-,37-,38-,39+/m0/s1
InChIKeyGVSGGQPFYRRNSB-HDDJNHRASA-N
MW720.87 g/mol
LogP7.12
Rot. Bonds16

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (PubChem CID 72697391) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
PubChem CID72697391
Molecular FormulaC42H48N4O7
Molecular Weight720.87 g/mol
Exact Mass720.35
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C42H48N4O7/c1-3-31-26-46-23-20-32(31)24-38(46)39(34-19-22-43-36-18-17-33(50-2)25-35(34)36)53-40(47)37(45-42(49)52-28-30-14-8-5-9-15-30)16-10-11-21-44-41(48)51-27-29-12-6-4-7-13-29/h3-9,12-15,17-19,22,25,31-32,37-39H,1,10-11,16,20-21,23-24,26-28H2,2H3,(H,44,48)(H,45,49)/t31-,32-,37-,38-,39+/m0/s1
InChIKeyGVSGGQPFYRRNSB-HDDJNHRASA-N
XLogP7.12
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (CID 72697391) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.
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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is GVSGGQPFYRRNSB-HDDJNHRASA-N. The full InChI is InChI=1S/C42H48N4O7/c1-3-31-26-46-23-20-32(31)24-38(46)39(34-19-22-43-36-18-17-33(50-2)25-35(34)36)53-40(47)37(45-42(49)52-28-30-14-8-5-9-15-30)16-10-11-21-44-41(48)51-27-29-12-6-4-7-13-29/h3-9,12-15,17-19,22,25,31-32,37-39H,1,10-11,16,20-21,23-24,26-28H2,2H3,(H,44,48)(H,45,49)/t31-,32-,37-,38-,39+/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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 720.87 g/mol, XLogP of 7.12, 16 rotatable bonds, 2 hydrogen bond donors, and 9 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)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 72697391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).