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

C40H46FN7O5 — CID 122185373

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)c1cn(C2CC2)c2nc(N3CCN(CC)CC3)c(F)cc2c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C40H46FN7O5/c1-4-24-22-47-13-11-25(24)18-34(47)37(28-10-12-42-33-9-8-27(52-3)19-29(28)33)53-35(49)21-43-40(51)31-23-48(26-6-7-26)38-30(36(31)50)20-32(41)39(44-38)46-16-14-45(5-2)15-17-46/h4,8-10,12,19-20,23-26,34,37H,1,5-7,11,13-18,21-22H2,2-3H3,(H,43,51)/t24-,25-,34-,37+/m0/s1
InChIKeyDGLCLFXXVYDLAV-ARNJVWAHSA-N
MW723.85 g/mol
LogP4.48
Rot. Bonds11

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

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate (PubChem CID 122185373) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate
PubChem CID122185373
Molecular FormulaC40H46FN7O5
Molecular Weight723.85 g/mol
Exact Mass723.35
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)c1cn(C2CC2)c2nc(N3CCN(CC)CC3)c(F)cc2c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C40H46FN7O5/c1-4-24-22-47-13-11-25(24)18-34(47)37(28-10-12-42-33-9-8-27(52-3)19-29(28)33)53-35(49)21-43-40(51)31-23-48(26-6-7-26)38-30(36(31)50)20-32(41)39(44-38)46-16-14-45(5-2)15-17-46/h4,8-10,12,19-20,23-26,34,37H,1,5-7,11,13-18,21-22H2,2-3H3,(H,43,51)/t24-,25-,34-,37+/m0/s1
InChIKeyDGLCLFXXVYDLAV-ARNJVWAHSA-N
XLogP4.48
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate 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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate (CID 122185373) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate.
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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)c1cn(C2CC2)c2nc(N3CCN(CC)CC3)c(F)cc2c1=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] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate?
The InChIKey is DGLCLFXXVYDLAV-ARNJVWAHSA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-4-24-22-47-13-11-25(24)18-34(47)37(28-10-12-42-33-9-8-27(52-3)19-29(28)33)53-35(49)21-43-40(51)31-23-48(26-6-7-26)38-30(36(31)50)20-32(41)39(44-38)46-16-14-45(5-2)15-17-46/h4,8-10,12,19-20,23-26,34,37H,1,5-7,11,13-18,21-22H2,2-3H3,(H,43,51)/t24-,25-,34-,37+/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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate has a molecular weight of 723.85 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 122185373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).