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

C60H62N6O4 — CID 10011065

About 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

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 (PubChem CID 10011065) has the molecular formula C60H62N6O4 and a molecular weight of 931.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10011065
• Molecular Formula: C60H62N6O4
• Molecular Weight: 931.19 g/mol
• Exact Mass: 930.48
• IUPAC Name: 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
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2cc(-c3ccccc3)c(-c3ccccc3)cc12)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C60H62N6O4/c1-5-37-35-65-27-23-41(37)29-55(65)57(45-21-25-61-53-19-17-43(67-3)31-49(45)53)69-59-51-33-47(39-13-9-7-10-14-39)48(40-15-11-8-12-16-40)34-52(51)60(64-63-59)70-58(56-30-42-24-28-66(56)36-38(42)6-2)46-22-26-62-54-20-18-44(68-4)32-50(46)54/h7-22,25-26,31-34,37-38,41-42,55-58H,5-6,23-24,27-30,35-36H2,1-4H3/t37-,38-,41-,42-,55-,56-,57+,58+/m0/s1
• InChIKey: LJMDMIVVXHCXIE-MLKSUTDGSA-N
• XLogP: 12.56
• TPSA: 94.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.19
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2cc(-c3ccccc3)c(-c3ccccc3)cc12)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 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?

The InChIKey is LJMDMIVVXHCXIE-MLKSUTDGSA-N. The full InChI is InChI=1S/C60H62N6O4/c1-5-37-35-65-27-23-41(37)29-55(65)57(45-21-25-61-53-19-17-43(67-3)31-49(45)53)69-59-51-33-47(39-13-9-7-10-14-39)48(40-15-11-8-12-16-40)34-52(51)60(64-63-59)70-58(56-30-42-24-28-66(56)36-38(42)6-2)46-22-26-62-54-20-18-44(68-4)32-50(46)54/h7-22,25-26,31-34,37-38,41-42,55-58H,5-6,23-24,27-30,35-36H2,1-4H3/t37-,38-,41-,42-,55-,56-,57+,58+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 931.19 g/mol, XLogP of 12.56, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10011065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).