[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate

C40H39N3O2 — CID 139049633

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C)c1ccnc2ccccc12
InChIInChI=1S/C40H39N3O2/c1-4-29-26-42-24-22-30(29)25-38(42)39(32-21-23-41-34-17-9-7-15-31(32)34)45-40(44)33-16-8-12-20-37(33)43(35-18-10-5-13-27(35)2)36-19-11-6-14-28(36)3/h4-21,23,29-30,38-39H,1,22,24-26H2,2-3H3/t29-,30-,38-,39+/m0/s1
InChIKeyKPJSNNRYVBCKSK-ZSSLFURESA-N
MW593.77 g/mol
LogP9.12
Rot. Bonds8

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate (PubChem CID 139049633) has the molecular formula C40H39N3O2 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate
PubChem CID139049633
Molecular FormulaC40H39N3O2
Molecular Weight593.77 g/mol
Exact Mass593.30
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C)c1ccnc2ccccc12
InChIInChI=1S/C40H39N3O2/c1-4-29-26-42-24-22-30(29)25-38(42)39(32-21-23-41-34-17-9-7-15-31(32)34)45-40(44)33-16-8-12-20-37(33)43(35-18-10-5-13-27(35)2)36-19-11-6-14-28(36)3/h4-21,23,29-30,38-39H,1,22,24-26H2,2-3H3/t29-,30-,38-,39+/m0/s1
InChIKeyKPJSNNRYVBCKSK-ZSSLFURESA-N
XLogP9.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate 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]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate (CID 139049633) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate?
The InChIKey is KPJSNNRYVBCKSK-ZSSLFURESA-N. The full InChI is InChI=1S/C40H39N3O2/c1-4-29-26-42-24-22-30(29)25-38(42)39(32-21-23-41-34-17-9-7-15-31(32)34)45-40(44)33-16-8-12-20-37(33)43(35-18-10-5-13-27(35)2)36-19-11-6-14-28(36)3/h4-21,23,29-30,38-39H,1,22,24-26H2,2-3H3/t29-,30-,38-,39+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate has a molecular weight of 593.77 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-quinolin-4-ylmethyl] 2-(2-methyl-N-(2-methylphenyl)anilino)benzoate is sourced from PubChem (CID 139049633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).