bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

C56H58N4O4 — CID 11445834

About bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (PubChem CID 11445834) has the molecular formula C56H58N4O4 and a molecular weight of 851.10 g/mol. Its IUPAC name is bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.

Molecular Properties

• Compound Name: bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
• PubChem CID: 11445834
• Molecular Formula: C56H58N4O4
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.45
• IUPAC Name: bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2CC)c1ccnc2ccccc12
• InChI: InChI=1S/C56H58N4O4/c1-3-33-31-59-27-23-35(33)29-47(59)53(43-21-25-57-45-19-11-9-13-37(43)45)63-55(61)51-49-39-15-5-7-17-41(39)50(42-18-8-6-16-40(42)49)52(51)56(62)64-54(44-22-26-58-46-20-12-10-14-38(44)46)48-30-36-24-28-60(48)32-34(36)4-2/h5-22,25-26,33-36,47-54H,3-4,23-24,27-32H2,1-2H3/t33-,34-,35-,36-,47+,48+,49?,50?,51-,52-,53-,54-/m0/s1
• InChIKey: RWZJTCDFDZJOTB-FLIDDNRSSA-N
• XLogP: 10.42
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?

The IUPAC name of bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (CID 11445834) is bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.

What is the SMILES notation for bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?

The canonical SMILES for bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O[C@@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CCN1C[C@@H]2CC)c1ccnc2ccccc12.

What is the InChIKey of bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?

The InChIKey is RWZJTCDFDZJOTB-FLIDDNRSSA-N. The full InChI is InChI=1S/C56H58N4O4/c1-3-33-31-59-27-23-35(33)29-47(59)53(43-21-25-57-45-19-11-9-13-37(43)45)63-55(61)51-49-39-15-5-7-17-41(39)50(42-18-8-6-16-40(42)49)52(51)56(62)64-54(44-22-26-58-46-20-12-10-14-38(44)46)48-30-36-24-28-60(48)32-34(36)4-2/h5-22,25-26,33-36,47-54H,3-4,23-24,27-32H2,1-2H3/t33-,34-,35-,36-,47+,48+,49?,50?,51-,52-,53-,54-/m0/s1.

What are the key properties of bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?

bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate has a molecular weight of 851.10 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is sourced from PubChem (CID 11445834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).