[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate

C28H29N3O3 — CID 44532216

IUPAC[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc12
InChIInChI=1S/C28H29N3O3/c1-3-18-17-31-12-11-20(18)13-26(31)27(34-28(32)19-7-5-4-6-8-19)24-14-21(16-29)30-25-10-9-22(33-2)15-23(24)25/h4-10,14-15,18,20,26-27H,3,11-13,17H2,1-2H3/t18-,20-,26-,27+/m0/s1
InChIKeyRFBHOAIOQDBIPO-VNGIZZMUSA-N
MW455.56 g/mol
LogP5.13
Rot. Bonds6

About [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate

[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate (PubChem CID 44532216) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate.

Molecular Properties

Compound Name[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate
PubChem CID44532216
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc12
InChIInChI=1S/C28H29N3O3/c1-3-18-17-31-12-11-20(18)13-26(31)27(34-28(32)19-7-5-4-6-8-19)24-14-21(16-29)30-25-10-9-22(33-2)15-23(24)25/h4-10,14-15,18,20,26-27H,3,11-13,17H2,1-2H3/t18-,20-,26-,27+/m0/s1
InChIKeyRFBHOAIOQDBIPO-VNGIZZMUSA-N
XLogP5.13
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate?
The IUPAC name of [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate (CID 44532216) is [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate.
What is the SMILES notation for [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate?
The canonical SMILES for [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc12.
What is the InChIKey of [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate?
The InChIKey is RFBHOAIOQDBIPO-VNGIZZMUSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-18-17-31-12-11-20(18)13-26(31)27(34-28(32)19-7-5-4-6-8-19)24-14-21(16-29)30-25-10-9-22(33-2)15-23(24)25/h4-10,14-15,18,20,26-27H,3,11-13,17H2,1-2H3/t18-,20-,26-,27+/m0/s1.
What are the key properties of [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate?
[(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate has a molecular weight of 455.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(2-cyano-6-methoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] benzoate is sourced from PubChem (CID 44532216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).