1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine

C48H56N6O4 — CID 70861332

IUPAC1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
SMILESCC[C@@H]1CC[C@@H]([C@H](Oc2nnc(O[C@H](c3ccnc4ccc(OC)cc34)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c3ccccc23)c2ccnc3ccc(OC)cc23)N(CC)C1
InChIInChI=1S/C48H56N6O4/c1-6-30-13-18-43(53(8-3)28-30)45(35-19-22-49-41-16-14-33(55-4)26-39(35)41)57-47-37-11-9-10-12-38(37)48(52-51-47)58-46(44-25-32-21-24-54(44)29-31(32)7-2)36-20-23-50-42-17-15-34(56-5)27-40(36)42/h9-12,14-17,19-20,22-23,26-27,30-32,43-46H,6-8,13,18,21,24-25,28-29H2,1-5H3/t30-,31+,32+,43+,44+,45-,46-/m1/s1
InChIKeyGJGFYHYFAWHAKA-ZAJNUZPWSA-N
MW781.01 g/mol
LogP9.61
Rot. Bonds13

About 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine

1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine (PubChem CID 70861332) has the molecular formula C48H56N6O4 and a molecular weight of 781.01 g/mol. Its IUPAC name is 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine.

Molecular Properties

Compound Name1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
PubChem CID70861332
Molecular FormulaC48H56N6O4
Molecular Weight781.01 g/mol
Exact Mass780.44
IUPAC Name1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
SMILESCC[C@@H]1CC[C@@H]([C@H](Oc2nnc(O[C@H](c3ccnc4ccc(OC)cc34)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c3ccccc23)c2ccnc3ccc(OC)cc23)N(CC)C1
InChIInChI=1S/C48H56N6O4/c1-6-30-13-18-43(53(8-3)28-30)45(35-19-22-49-41-16-14-33(55-4)26-39(35)41)57-47-37-11-9-10-12-38(37)48(52-51-47)58-46(44-25-32-21-24-54(44)29-31(32)7-2)36-20-23-50-42-17-15-34(56-5)27-40(36)42/h9-12,14-17,19-20,22-23,26-27,30-32,43-46H,6-8,13,18,21,24-25,28-29H2,1-5H3/t30-,31+,32+,43+,44+,45-,46-/m1/s1
InChIKeyGJGFYHYFAWHAKA-ZAJNUZPWSA-N
XLogP9.61
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine 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-[[(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
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
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
4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline
CID 172897608

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The IUPAC name of 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine (CID 70861332) is 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine.
What is the SMILES notation for 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The canonical SMILES for 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine is CC[C@@H]1CC[C@@H]([C@H](Oc2nnc(O[C@H](c3ccnc4ccc(OC)cc34)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c3ccccc23)c2ccnc3ccc(OC)cc23)N(CC)C1.
What is the InChIKey of 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
The InChIKey is GJGFYHYFAWHAKA-ZAJNUZPWSA-N. The full InChI is InChI=1S/C48H56N6O4/c1-6-30-13-18-43(53(8-3)28-30)45(35-19-22-49-41-16-14-33(55-4)26-39(35)41)57-47-37-11-9-10-12-38(37)48(52-51-47)58-46(44-25-32-21-24-54(44)29-31(32)7-2)36-20-23-50-42-17-15-34(56-5)27-40(36)42/h9-12,14-17,19-20,22-23,26-27,30-32,43-46H,6-8,13,18,21,24-25,28-29H2,1-5H3/t30-,31+,32+,43+,44+,45-,46-/m1/s1.
What are the key properties of 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine?
1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine has a molecular weight of 781.01 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(2S,5R)-1,5-diethylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine is sourced from PubChem (CID 70861332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).