5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine

C72H72N8O6 — CID 18725343

IUPAC5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine
SMILESCCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2nc(-c3ccc(-c4ccc(OC)cc4)cc3)c(-c3ccc(-c4ccc(OC)cc4)cc3)nc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C72H72N8O6/c1-7-43-41-79-35-31-51(43)37-63(79)69(57-29-33-73-61-27-25-55(83-5)39-59(57)61)85-71-67-68(72(78-77-71)86-70(64-38-52-32-36-80(64)42-44(52)8-2)58-30-34-74-62-28-26-56(84-6)40-60(58)62)76-66(50-15-11-46(12-16-50)48-19-23-54(82-4)24-20-48)65(75-67)49-13-9-45(10-14-49)47-17-21-53(81-3)22-18-47/h9-30,33-34,39-40,43-44,51-52,63-64,69-70H,7-8,31-32,35-38,41-42H2,1-6H3
InChIKeyNGFFRTFPTKMDHQ-UHFFFAOYSA-N
MW1145.42 g/mol
LogP14.70
Rot. Bonds18

About 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine

5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine (PubChem CID 18725343) has the molecular formula C72H72N8O6 and a molecular weight of 1145.42 g/mol. Its IUPAC name is 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine.

Molecular Properties

Compound Name5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine
PubChem CID18725343
Molecular FormulaC72H72N8O6
Molecular Weight1145.42 g/mol
Exact Mass1144.56
IUPAC Name5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine
SMILESCCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2nc(-c3ccc(-c4ccc(OC)cc4)cc3)c(-c3ccc(-c4ccc(OC)cc4)cc3)nc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C72H72N8O6/c1-7-43-41-79-35-31-51(43)37-63(79)69(57-29-33-73-61-27-25-55(83-5)39-59(57)61)85-71-67-68(72(78-77-71)86-70(64-38-52-32-36-80(64)42-44(52)8-2)58-30-34-74-62-28-26-56(84-6)40-60(58)62)76-66(50-15-11-46(12-16-50)48-19-23-54(82-4)24-20-48)65(75-67)49-13-9-45(10-14-49)47-17-21-53(81-3)22-18-47/h9-30,33-34,39-40,43-44,51-52,63-64,69-70H,7-8,31-32,35-38,41-42H2,1-6H3
InChIKeyNGFFRTFPTKMDHQ-UHFFFAOYSA-N
XLogP14.70
TPSA139.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.42
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine with MolForge

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Related Compounds

1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 11217202
4-[(R)-[(2S,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 99647656
1-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 134944122
1,4-bis[(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 86222715
4-[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-1-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 134991674
1-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 172645624
1-[(S)-[(4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(S)-[(5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 134843414
1,4-bis[[(4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 132528393
1,4-bis[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-6,7-diphenylphthalazine
CID 10011065
1-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 101352751
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
CID 99651749

Frequently Asked Questions

What is the IUPAC name of 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine?
The IUPAC name of 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine (CID 18725343) is 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine.
What is the SMILES notation for 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine?
The canonical SMILES for 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine is CCC1CN2CCC1CC2C(Oc1nnc(OC(c2ccnc3ccc(OC)cc23)C2CC3CCN2CC3CC)c2nc(-c3ccc(-c4ccc(OC)cc4)cc3)c(-c3ccc(-c4ccc(OC)cc4)cc3)nc12)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine?
The InChIKey is NGFFRTFPTKMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N8O6/c1-7-43-41-79-35-31-51(43)37-63(79)69(57-29-33-73-61-27-25-55(83-5)39-59(57)61)85-71-67-68(72(78-77-71)86-70(64-38-52-32-36-80(64)42-44(52)8-2)58-30-34-74-62-28-26-56(84-6)40-60(58)62)76-66(50-15-11-46(12-16-50)48-19-23-54(82-4)24-20-48)65(75-67)49-13-9-45(10-14-49)47-17-21-53(81-3)22-18-47/h9-30,33-34,39-40,43-44,51-52,63-64,69-70H,7-8,31-32,35-38,41-42H2,1-6H3.
What are the key properties of 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine?
5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine has a molecular weight of 1145.42 g/mol, XLogP of 14.70, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,3-bis[4-(4-methoxyphenyl)phenyl]pyrazino[2,3-d]pyridazine is sourced from PubChem (CID 18725343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).