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

C38H45N5O5 — CID 102308529

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C38H45N5O5/c1-7-24-20-43-16-14-25(24)18-33(43)35(27-13-15-39-31-12-10-26(47-6)19-29(27)31)48-38(46)32(17-22(3)4)41-37(45)30-21-42(8-2)36-28(34(30)44)11-9-23(5)40-36/h7,9-13,15,19,21-22,24-25,32-33,35H,1,8,14,16-18,20H2,2-6H3,(H,41,45)/t24-,25-,32-,33-,35+/m0/s1
InChIKeyKGFUYJKXUNSQKM-WMQFDMRISA-N
MW651.81 g/mol
LogP5.61
Rot. Bonds11

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

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate (PubChem CID 102308529) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate.

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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate
PubChem CID102308529
Molecular FormulaC38H45N5O5
Molecular Weight651.81 g/mol
Exact Mass651.34
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C38H45N5O5/c1-7-24-20-43-16-14-25(24)18-33(43)35(27-13-15-39-31-12-10-26(47-6)19-29(27)31)48-38(46)32(17-22(3)4)41-37(45)30-21-42(8-2)36-28(34(30)44)11-9-23(5)40-36/h7,9-13,15,19,21-22,24-25,32-33,35H,1,8,14,16-18,20H2,2-6H3,(H,41,45)/t24-,25-,32-,33-,35+/m0/s1
InChIKeyKGFUYJKXUNSQKM-WMQFDMRISA-N
XLogP5.61
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate 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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate?
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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate (CID 102308529) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate.
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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate?
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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O)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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate?
The InChIKey is KGFUYJKXUNSQKM-WMQFDMRISA-N. The full InChI is InChI=1S/C38H45N5O5/c1-7-24-20-43-16-14-25(24)18-33(43)35(27-13-15-39-31-12-10-26(47-6)19-29(27)31)48-38(46)32(17-22(3)4)41-37(45)30-21-42(8-2)36-28(34(30)44)11-9-23(5)40-36/h7,9-13,15,19,21-22,24-25,32-33,35H,1,8,14,16-18,20H2,2-6H3,(H,41,45)/t24-,25-,32-,33-,35+/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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate has a molecular weight of 651.81 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 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-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 102308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).