dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate

C54H52N2O9 — CID 135079954

IUPACdimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c([C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C54H52N2O9/c1-59-53(57)48-46(44-31-19-8-20-32-44)47(49(56-55-48)54(58)60-2)51(64-36-42-27-15-6-16-28-42)52(65-37-43-29-17-7-18-30-43)50(63-35-41-25-13-5-14-26-41)45(62-34-40-23-11-4-12-24-40)38-61-33-39-21-9-3-10-22-39/h3-32,45,50-52H,33-38H2,1-2H3/t45-,50-,51+,52-/m1/s1
InChIKeyZPPUYIWVTGFCIZ-YYJRMOKBSA-N
MW873.02 g/mol
LogP9.95
Rot. Bonds23

About dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate

dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate (PubChem CID 135079954) has the molecular formula C54H52N2O9 and a molecular weight of 873.02 g/mol. Its IUPAC name is dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate
PubChem CID135079954
Molecular FormulaC54H52N2O9
Molecular Weight873.02 g/mol
Exact Mass872.37
IUPAC Namedimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c([C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C54H52N2O9/c1-59-53(57)48-46(44-31-19-8-20-32-44)47(49(56-55-48)54(58)60-2)51(64-36-42-27-15-6-16-28-42)52(65-37-43-29-17-7-18-30-43)50(63-35-41-25-13-5-14-26-41)45(62-34-40-23-11-4-12-24-40)38-61-33-39-21-9-3-10-22-39/h3-32,45,50-52H,33-38H2,1-2H3/t45-,50-,51+,52-/m1/s1
InChIKeyZPPUYIWVTGFCIZ-YYJRMOKBSA-N
XLogP9.95
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate with MolForge

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Related Compounds

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole
CID 11103712
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
dimethyl 4-phenyl-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyridazine-3,6-dicarboxylate
CID 16753169

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate (CID 135079954) is dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate is COC(=O)c1nnc(C(=O)OC)c([C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate?
The InChIKey is ZPPUYIWVTGFCIZ-YYJRMOKBSA-N. The full InChI is InChI=1S/C54H52N2O9/c1-59-53(57)48-46(44-31-19-8-20-32-44)47(49(56-55-48)54(58)60-2)51(64-36-42-27-15-6-16-28-42)52(65-37-43-29-17-7-18-30-43)50(63-35-41-25-13-5-14-26-41)45(62-34-40-23-11-4-12-24-40)38-61-33-39-21-9-3-10-22-39/h3-32,45,50-52H,33-38H2,1-2H3/t45-,50-,51+,52-/m1/s1.
What are the key properties of dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate?
dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate has a molecular weight of 873.02 g/mol, XLogP of 9.95, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate is sourced from PubChem (CID 135079954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).