2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate

C70H74N6O12S2 — CID 135047345

IUPAC2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCS(=O)(=O)CC[C@@H]2CN3CC[C@@H]2C[C@H]3[C@@H](Oc2nnc(O[C@@H](c3ccnc4ccc(OC)cc34)[C@H]3C[C@@H]4CCN3C[C@@H]4CCS(=O)(=O)CCOC(=O)c3ccc(C=C)cc3)c3ccccc23)c2ccnc3ccc(OC)cc23)cc1
InChIInChI=1S/C70H74N6O12S2/c1-5-45-11-15-47(16-12-45)69(77)85-33-37-89(79,80)35-27-51-43-75-31-25-49(51)39-63(75)65(55-23-29-71-61-21-19-53(83-3)41-59(55)61)87-67-57-9-7-8-10-58(57)68(74-73-67)88-66(56-24-30-72-62-22-20-54(84-4)42-60(56)62)64-40-50-26-32-76(64)44-52(50)28-36-90(81,82)38-34-86-70(78)48-17-13-46(6-2)14-18-48/h5-24,29-30,41-42,49-52,63-66H,1-2,25-28,31-40,43-44H2,3-4H3/t49-,50+,51-,52+,63+,64-,65-,66-/m0/s1
InChIKeyFEQMALFUHHPLRF-TWKJWMQISA-N
MW1255.53 g/mol
LogP11.01
Rot. Bonds26

About 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate

2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate (PubChem CID 135047345) has the molecular formula C70H74N6O12S2 and a molecular weight of 1255.53 g/mol. Its IUPAC name is 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate.

Molecular Properties

Compound Name2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate
PubChem CID135047345
Molecular FormulaC70H74N6O12S2
Molecular Weight1255.53 g/mol
Exact Mass1254.48
IUPAC Name2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCS(=O)(=O)CC[C@@H]2CN3CC[C@@H]2C[C@H]3[C@@H](Oc2nnc(O[C@@H](c3ccnc4ccc(OC)cc34)[C@H]3C[C@@H]4CCN3C[C@@H]4CCS(=O)(=O)CCOC(=O)c3ccc(C=C)cc3)c3ccccc23)c2ccnc3ccc(OC)cc23)cc1
InChIInChI=1S/C70H74N6O12S2/c1-5-45-11-15-47(16-12-45)69(77)85-33-37-89(79,80)35-27-51-43-75-31-25-49(51)39-63(75)65(55-23-29-71-61-21-19-53(83-3)41-59(55)61)87-67-57-9-7-8-10-58(57)68(74-73-67)88-66(56-24-30-72-62-22-20-54(84-4)42-60(56)62)64-40-50-26-32-76(64)44-52(50)28-36-90(81,82)38-34-86-70(78)48-17-13-46(6-2)14-18-48/h5-24,29-30,41-42,49-52,63-66H,1-2,25-28,31-40,43-44H2,3-4H3/t49-,50+,51-,52+,63+,64-,65-,66-/m0/s1
InChIKeyFEQMALFUHHPLRF-TWKJWMQISA-N
XLogP11.01
TPSA215.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.53
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate with MolForge

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Related Compounds

1,4-Bis(dihydroquinidine)phthalazine
CID 11217202
(Dhq)2phal
CID 10963812
1,4-bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 127042557
1-((1R)-((2R,4R,5S)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)-4-((1R)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine
CID 51003674
4-[(R)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(R)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 16212514
4-[(R)-[(4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(R)-[(4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 66658521
1,4-bis[(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 86222715
1,4-bis[(S)-[(5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 90241710
4-[(R)-[(2R,4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(R)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 129668826
1-(((1R,2R,4R,5S)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)-4-(((1R,2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine
CID 137346513
Hydroquinine 1,4-phthalazinediyl diether
CID 6415376
1,4-bis(9-O-dihydroquinine)phthalazine
CID 10306015

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate?
The IUPAC name of 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate (CID 135047345) is 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate.
What is the SMILES notation for 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate?
The canonical SMILES for 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCS(=O)(=O)CC[C@@H]2CN3CC[C@@H]2C[C@H]3[C@@H](Oc2nnc(O[C@@H](c3ccnc4ccc(OC)cc34)[C@H]3C[C@@H]4CCN3C[C@@H]4CCS(=O)(=O)CCOC(=O)c3ccc(C=C)cc3)c3ccccc23)c2ccnc3ccc(OC)cc23)cc1.
What is the InChIKey of 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate?
The InChIKey is FEQMALFUHHPLRF-TWKJWMQISA-N. The full InChI is InChI=1S/C70H74N6O12S2/c1-5-45-11-15-47(16-12-45)69(77)85-33-37-89(79,80)35-27-51-43-75-31-25-49(51)39-63(75)65(55-23-29-71-61-21-19-53(83-3)41-59(55)61)87-67-57-9-7-8-10-58(57)68(74-73-67)88-66(56-24-30-72-62-22-20-54(84-4)42-60(56)62)64-40-50-26-32-76(64)44-52(50)28-36-90(81,82)38-34-86-70(78)48-17-13-46(6-2)14-18-48/h5-24,29-30,41-42,49-52,63-66H,1-2,25-28,31-40,43-44H2,3-4H3/t49-,50+,51-,52+,63+,64-,65-,66-/m0/s1.
What are the key properties of 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate?
2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate has a molecular weight of 1255.53 g/mol, XLogP of 11.01, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4R,6S)-6-[(S)-[4-[(S)-[(2R,4S,5R)-5-[2-[2-(4-ethenylbenzoyl)oxyethylsulfonyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl]oxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfonyl]ethyl 4-ethenylbenzoate is sourced from PubChem (CID 135047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).