5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol

C51H49N11O6 — CID 145145587

IUPAC5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol
SMILESCC(Oc1cc(-c2ccccc2Oc2ccc([C@H](C)Oc3cc(-c4ccccc4O)nnc3N)cc2)nnc1N)c1ccc(-c2ccc(-c3cc(OC4CCN(C)CC4)c(N)nn3)c(O)c2)nc1
InChIInChI=1S/C51H49N11O6/c1-29(65-46-25-40(56-59-49(46)52)36-8-4-6-10-43(36)63)31-12-16-34(17-13-31)67-45-11-7-5-9-38(45)42-27-47(50(53)60-58-42)66-30(2)33-15-19-39(55-28-33)32-14-18-37(44(64)24-32)41-26-48(51(54)61-57-41)68-35-20-22-62(3)23-21-35/h4-19,24-30,35,63-64H,20-23H2,1-3H3,(H2,52,59)(H2,53,60)(H2,54,61)/t29-,30?/m0/s1
InChIKeyUICJHXGYFKGDDA-UFXYQILXSA-N
MW912.02 g/mol
LogP8.82
Rot. Bonds14

About 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol

5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol (PubChem CID 145145587) has the molecular formula C51H49N11O6 and a molecular weight of 912.02 g/mol. Its IUPAC name is 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol
PubChem CID145145587
Molecular FormulaC51H49N11O6
Molecular Weight912.02 g/mol
Exact Mass911.39
IUPAC Name5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol
SMILESCC(Oc1cc(-c2ccccc2Oc2ccc([C@H](C)Oc3cc(-c4ccccc4O)nnc3N)cc2)nnc1N)c1ccc(-c2ccc(-c3cc(OC4CCN(C)CC4)c(N)nn3)c(O)c2)nc1
InChIInChI=1S/C51H49N11O6/c1-29(65-46-25-40(56-59-49(46)52)36-8-4-6-10-43(36)63)31-12-16-34(17-13-31)67-45-11-7-5-9-38(45)42-27-47(50(53)60-58-42)66-30(2)33-15-19-39(55-28-33)32-14-18-37(44(64)24-32)41-26-48(51(54)61-57-41)68-35-20-22-62(3)23-21-35/h4-19,24-30,35,63-64H,20-23H2,1-3H3,(H2,52,59)(H2,53,60)(H2,54,61)/t29-,30?/m0/s1
InChIKeyUICJHXGYFKGDDA-UFXYQILXSA-N
XLogP8.82
TPSA248.91 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.02
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol?
The IUPAC name of 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol (CID 145145587) is 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol.
What is the SMILES notation for 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol?
The canonical SMILES for 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol is CC(Oc1cc(-c2ccccc2Oc2ccc([C@H](C)Oc3cc(-c4ccccc4O)nnc3N)cc2)nnc1N)c1ccc(-c2ccc(-c3cc(OC4CCN(C)CC4)c(N)nn3)c(O)c2)nc1.
What is the InChIKey of 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol?
The InChIKey is UICJHXGYFKGDDA-UFXYQILXSA-N. The full InChI is InChI=1S/C51H49N11O6/c1-29(65-46-25-40(56-59-49(46)52)36-8-4-6-10-43(36)63)31-12-16-34(17-13-31)67-45-11-7-5-9-38(45)42-27-47(50(53)60-58-42)66-30(2)33-15-19-39(55-28-33)32-14-18-37(44(64)24-32)41-26-48(51(54)61-57-41)68-35-20-22-62(3)23-21-35/h4-19,24-30,35,63-64H,20-23H2,1-3H3,(H2,52,59)(H2,53,60)(H2,54,61)/t29-,30?/m0/s1.
What are the key properties of 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol?
5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol has a molecular weight of 912.02 g/mol, XLogP of 8.82, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[3-amino-6-[2-[4-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenoxy]phenyl]pyridazin-4-yl]oxyethyl]-2-pyridinyl]-2-[6-amino-5-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]phenol is sourced from PubChem (CID 145145587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).