[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol

C56H60N6O4 — CID 70659107

IUPAC[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol
SMILESCC[C@H]1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(CO)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C56H60N6O4/c1-4-36-32-61-26-22-40(36)29-49(61)52(43-20-24-57-47-18-16-35(34-63)28-45(43)47)65-55-51(38-12-8-6-9-13-38)56(60-54(59-55)39-14-10-7-11-15-39)66-53(50-30-41-23-27-62(50)33-37(41)5-2)44-21-25-58-48-19-17-42(64-3)31-46(44)48/h6-21,24-25,28,31,36-37,40-41,49-50,52-53,63H,4-5,22-23,26-27,29-30,32-34H2,1-3H3/t36-,37-,40+,41?,49+,50+,52-,53-/m0/s1
InChIKeyLIGRUYZUNWHYID-WMSTWWRSSA-N
MW881.13 g/mol
LogP10.89
Rot. Bonds14

About [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol

[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol (PubChem CID 70659107) has the molecular formula C56H60N6O4 and a molecular weight of 881.13 g/mol. Its IUPAC name is [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol.

Molecular Properties

Compound Name[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol
PubChem CID70659107
Molecular FormulaC56H60N6O4
Molecular Weight881.13 g/mol
Exact Mass880.47
IUPAC Name[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol
SMILESCC[C@H]1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(CO)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C56H60N6O4/c1-4-36-32-61-26-22-40(36)29-49(61)52(43-20-24-57-47-18-16-35(34-63)28-45(43)47)65-55-51(38-12-8-6-9-13-38)56(60-54(59-55)39-14-10-7-11-15-39)66-53(50-30-41-23-27-62(50)33-37(41)5-2)44-21-25-58-48-19-17-42(64-3)31-46(44)48/h6-21,24-25,28,31,36-37,40-41,49-50,52-53,63H,4-5,22-23,26-27,29-30,32-34H2,1-3H3/t36-,37-,40+,41?,49+,50+,52-,53-/m0/s1
InChIKeyLIGRUYZUNWHYID-WMSTWWRSSA-N
XLogP10.89
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol?
The IUPAC name of [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol (CID 70659107) is [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol.
What is the SMILES notation for [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol?
The canonical SMILES for [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol is CC[C@H]1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(CO)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol?
The InChIKey is LIGRUYZUNWHYID-WMSTWWRSSA-N. The full InChI is InChI=1S/C56H60N6O4/c1-4-36-32-61-26-22-40(36)29-49(61)52(43-20-24-57-47-18-16-35(34-63)28-45(43)47)65-55-51(38-12-8-6-9-13-38)56(60-54(59-55)39-14-10-7-11-15-39)66-53(50-30-41-23-27-62(50)33-37(41)5-2)44-21-25-58-48-19-17-42(64-3)31-46(44)48/h6-21,24-25,28,31,36-37,40-41,49-50,52-53,63H,4-5,22-23,26-27,29-30,32-34H2,1-3H3/t36-,37-,40+,41?,49+,50+,52-,53-/m0/s1.
What are the key properties of [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol?
[4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol has a molecular weight of 881.13 g/mol, XLogP of 10.89, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]quinolin-6-yl]methanol is sourced from PubChem (CID 70659107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).