3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol

C56H60N14O6 — CID 155301070

IUPAC3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CC(OC67CC(CN(c8ccc(-c9cc(OCC%10CC(O)C%10)cn%10ncnc9%10)cn8)C6)N7Cc6ccc(OC)nc6)C5)cn5ncnc45)cn2)C3)cn1
InChIInChI=1S/C56H60N14O6/c1-72-52-9-3-35(19-59-52)23-67-41-15-42(67)26-65(25-41)50-7-5-39(21-57-50)48-17-47(29-70-54(48)61-33-64-70)75-31-38-13-45(14-38)76-56-18-43(68(56)24-36-4-10-53(73-2)60-20-36)27-66(32-56)51-8-6-40(22-58-51)49-16-46(28-69-55(49)62-34-63-69)74-30-37-11-44(71)12-37/h3-10,16-17,19-22,28-29,33-34,37-38,41-45,71H,11-15,18,23-27,30-32H2,1-2H3
InChIKeyNGTTXPAOTWCCTO-UHFFFAOYSA-N
MW1025.19 g/mol
LogP5.98
Rot. Bonds18

About 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol

3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol (PubChem CID 155301070) has the molecular formula C56H60N14O6 and a molecular weight of 1025.19 g/mol. Its IUPAC name is 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol
PubChem CID155301070
Molecular FormulaC56H60N14O6
Molecular Weight1025.19 g/mol
Exact Mass1024.48
IUPAC Name3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CC(OC67CC(CN(c8ccc(-c9cc(OCC%10CC(O)C%10)cn%10ncnc9%10)cn8)C6)N7Cc6ccc(OC)nc6)C5)cn5ncnc45)cn2)C3)cn1
InChIInChI=1S/C56H60N14O6/c1-72-52-9-3-35(19-59-52)23-67-41-15-42(67)26-65(25-41)50-7-5-39(21-57-50)48-17-47(29-70-54(48)61-33-64-70)75-31-38-13-45(14-38)76-56-18-43(68(56)24-36-4-10-53(73-2)60-20-36)27-66(32-56)51-8-6-40(22-58-51)49-16-46(28-69-55(49)62-34-63-69)74-30-37-11-44(71)12-37/h3-10,16-17,19-22,28-29,33-34,37-38,41-45,71H,11-15,18,23-27,30-32H2,1-2H3
InChIKeyNGTTXPAOTWCCTO-UHFFFAOYSA-N
XLogP5.98
TPSA191.28 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.19
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol?
The IUPAC name of 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol (CID 155301070) is 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CC(OC67CC(CN(c8ccc(-c9cc(OCC%10CC(O)C%10)cn%10ncnc9%10)cn8)C6)N7Cc6ccc(OC)nc6)C5)cn5ncnc45)cn2)C3)cn1.
What is the InChIKey of 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol?
The InChIKey is NGTTXPAOTWCCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N14O6/c1-72-52-9-3-35(19-59-52)23-67-41-15-42(67)26-65(25-41)50-7-5-39(21-57-50)48-17-47(29-70-54(48)61-33-64-70)75-31-38-13-45(14-38)76-56-18-43(68(56)24-36-4-10-53(73-2)60-20-36)27-66(32-56)51-8-6-40(22-58-51)49-16-46(28-69-55(49)62-34-63-69)74-30-37-11-44(71)12-37/h3-10,16-17,19-22,28-29,33-34,37-38,41-45,71H,11-15,18,23-27,30-32H2,1-2H3.
What are the key properties of 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol?
3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol has a molecular weight of 1025.19 g/mol, XLogP of 5.98, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-1-[3-[[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutyl]oxy-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclobutan-1-ol is sourced from PubChem (CID 155301070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).