tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate

C84H117N6O16P — CID 168863489

IUPACtris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate
SMILESCOCC1(CC(c2ccc(OP(=O)(Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)cc2)[C@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1C(C)C2
InChIInChI=1S/C84H117N6O16P/c1-52-37-61-25-31-85(52)79(46-98-7,73(61)91)43-70(82(49-101-10)76(94)64-28-34-88(82)55(4)40-64)58-13-19-67(20-14-58)104-107(97,105-68-21-15-59(16-22-68)71(83(50-102-11)77(95)65-29-35-89(83)56(5)41-65)44-80(47-99-8)74(92)62-26-32-86(80)53(2)38-62)106-69-23-17-60(18-24-69)72(84(51-103-12)78(96)66-30-36-90(84)57(6)42-66)45-81(48-100-9)75(93)63-27-33-87(81)54(3)39-63/h13-24,52-57,61-66,70-72H,25-51H2,1-12H3/t52?,53?,54?,55-,56-,57-,61?,62?,63?,64?,65?,66?,70?,71?,72?,79?,80?,81?,82-,83-,84-,107?/m1/s1
InChIKeyMYCZNSLJJMXHHL-WNYBBQMVSA-N
MW1497.86 g/mol
LogP10.16
Rot. Bonds30

About tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate

tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate (PubChem CID 168863489) has the molecular formula C84H117N6O16P and a molecular weight of 1497.86 g/mol. Its IUPAC name is tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate
PubChem CID168863489
Molecular FormulaC84H117N6O16P
Molecular Weight1497.86 g/mol
Exact Mass1496.83
IUPAC Nametris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate
SMILESCOCC1(CC(c2ccc(OP(=O)(Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)cc2)[C@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1C(C)C2
InChIInChI=1S/C84H117N6O16P/c1-52-37-61-25-31-85(52)79(46-98-7,73(61)91)43-70(82(49-101-10)76(94)64-28-34-88(82)55(4)40-64)58-13-19-67(20-14-58)104-107(97,105-68-21-15-59(16-22-68)71(83(50-102-11)77(95)65-29-35-89(83)56(5)41-65)44-80(47-99-8)74(92)62-26-32-86(80)53(2)38-62)106-69-23-17-60(18-24-69)72(84(51-103-12)78(96)66-30-36-90(84)57(6)42-66)45-81(48-100-9)75(93)63-27-33-87(81)54(3)39-63/h13-24,52-57,61-66,70-72H,25-51H2,1-12H3/t52?,53?,54?,55-,56-,57-,61?,62?,63?,64?,65?,66?,70?,71?,72?,79?,80?,81?,82-,83-,84-,107?/m1/s1
InChIKeyMYCZNSLJJMXHHL-WNYBBQMVSA-N
XLogP10.16
TPSA222.00 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.86
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate?
The IUPAC name of tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate (CID 168863489) is tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate.
What is the SMILES notation for tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate?
The canonical SMILES for tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate is COCC1(CC(c2ccc(OP(=O)(Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)Oc3ccc(C(CC4(COC)C(=O)C5CCN4C(C)C5)[C@]4(COC)C(=O)C5CCN4[C@H](C)C5)cc3)cc2)[C@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1C(C)C2.
What is the InChIKey of tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate?
The InChIKey is MYCZNSLJJMXHHL-WNYBBQMVSA-N. The full InChI is InChI=1S/C84H117N6O16P/c1-52-37-61-25-31-85(52)79(46-98-7,73(61)91)43-70(82(49-101-10)76(94)64-28-34-88(82)55(4)40-64)58-13-19-67(20-14-58)104-107(97,105-68-21-15-59(16-22-68)71(83(50-102-11)77(95)65-29-35-89(83)56(5)41-65)44-80(47-99-8)74(92)62-26-32-86(80)53(2)38-62)106-69-23-17-60(18-24-69)72(84(51-103-12)78(96)66-30-36-90(84)57(6)42-66)45-81(48-100-9)75(93)63-27-33-87(81)54(3)39-63/h13-24,52-57,61-66,70-72H,25-51H2,1-12H3/t52?,53?,54?,55-,56-,57-,61?,62?,63?,64?,65?,66?,70?,71?,72?,79?,80?,81?,82-,83-,84-,107?/m1/s1.
What are the key properties of tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate?
tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate has a molecular weight of 1497.86 g/mol, XLogP of 10.16, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[1-[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]-2-[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]ethyl]phenyl] phosphate is sourced from PubChem (CID 168863489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).