[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate

C36H38N4O7 — CID 122185370

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C36H38N4O7/c1-5-21-17-40-12-10-22(21)13-30(40)34(24-9-11-37-28-8-7-23(44-4)14-25(24)28)47-36(43)20(3)38-35(42)27-18-39(6-2)29-16-32-31(45-19-46-32)15-26(29)33(27)41/h5,7-9,11,14-16,18,20-22,30,34H,1,6,10,12-13,17,19H2,2-4H3,(H,38,42)/t20?,21-,22-,30-,34+/m0/s1
InChIKeyWTONVWGKOKQSRH-HIWVBPCUSA-N
MW638.72 g/mol
LogP4.61
Rot. Bonds9

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate (PubChem CID 122185370) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
PubChem CID122185370
Molecular FormulaC36H38N4O7
Molecular Weight638.72 g/mol
Exact Mass638.27
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C36H38N4O7/c1-5-21-17-40-12-10-22(21)13-30(40)34(24-9-11-37-28-8-7-23(44-4)14-25(24)28)47-36(43)20(3)38-35(42)27-18-39(6-2)29-16-32-31(45-19-46-32)15-26(29)33(27)41/h5,7-9,11,14-16,18,20-22,30,34H,1,6,10,12-13,17,19H2,2-4H3,(H,38,42)/t20?,21-,22-,30-,34+/m0/s1
InChIKeyWTONVWGKOKQSRH-HIWVBPCUSA-N
XLogP4.61
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate 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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate (CID 122185370) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate.
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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C(C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate?
The InChIKey is WTONVWGKOKQSRH-HIWVBPCUSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-5-21-17-40-12-10-22(21)13-30(40)34(24-9-11-37-28-8-7-23(44-4)14-25(24)28)47-36(43)20(3)38-35(42)27-18-39(6-2)29-16-32-31(45-19-46-32)15-26(29)33(27)41/h5,7-9,11,14-16,18,20-22,30,34H,1,6,10,12-13,17,19H2,2-4H3,(H,38,42)/t20?,21-,22-,30-,34+/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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate has a molecular weight of 638.72 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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] 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate is sourced from PubChem (CID 122185370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).