methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate

C41H49N13O2 — CID 69189410

IUPACmethyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(C)NCC(Cc2ccccc2)n2cc(CCCNCC(C)(C)CNc3nn4c(-c5ccccc5)nnc4cc3C3=CC=C3)nn2)nn1
InChIInChI=1S/C41H49N13O2/c1-29(24-52-26-36(46-50-52)40(55)56-4)43-23-34(21-30-13-7-5-8-14-30)53-25-33(45-51-53)19-12-20-42-27-41(2,3)28-44-38-35(31-17-11-18-31)22-37-47-48-39(54(37)49-38)32-15-9-6-10-16-32/h5-11,13-18,22,25-26,29,34,42-43H,12,19-21,23-24,27-28H2,1-4H3,(H,44,49)
InChIKeyKCKSYCFMSQEOAH-UHFFFAOYSA-N
MW755.93 g/mol
LogP4.84
Rot. Bonds20

About methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate

methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate (PubChem CID 69189410) has the molecular formula C41H49N13O2 and a molecular weight of 755.93 g/mol. Its IUPAC name is methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate
PubChem CID69189410
Molecular FormulaC41H49N13O2
Molecular Weight755.93 g/mol
Exact Mass755.41
IUPAC Namemethyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(C)NCC(Cc2ccccc2)n2cc(CCCNCC(C)(C)CNc3nn4c(-c5ccccc5)nnc4cc3C3=CC=C3)nn2)nn1
InChIInChI=1S/C41H49N13O2/c1-29(24-52-26-36(46-50-52)40(55)56-4)43-23-34(21-30-13-7-5-8-14-30)53-25-33(45-51-53)19-12-20-42-27-41(2,3)28-44-38-35(31-17-11-18-31)22-37-47-48-39(54(37)49-38)32-15-9-6-10-16-32/h5-11,13-18,22,25-26,29,34,42-43H,12,19-21,23-24,27-28H2,1-4H3,(H,44,49)
InChIKeyKCKSYCFMSQEOAH-UHFFFAOYSA-N
XLogP4.84
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.93
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate (CID 69189410) is methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate is COC(=O)c1cn(CC(C)NCC(Cc2ccccc2)n2cc(CCCNCC(C)(C)CNc3nn4c(-c5ccccc5)nnc4cc3C3=CC=C3)nn2)nn1.
What is the InChIKey of methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate?
The InChIKey is KCKSYCFMSQEOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N13O2/c1-29(24-52-26-36(46-50-52)40(55)56-4)43-23-34(21-30-13-7-5-8-14-30)53-25-33(45-51-53)19-12-20-42-27-41(2,3)28-44-38-35(31-17-11-18-31)22-37-47-48-39(54(37)49-38)32-15-9-6-10-16-32/h5-11,13-18,22,25-26,29,34,42-43H,12,19-21,23-24,27-28H2,1-4H3,(H,44,49).
What are the key properties of methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate?
methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate has a molecular weight of 755.93 g/mol, XLogP of 4.84, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-[4-[3-[[3-[[7-(cyclobutadienyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropyl]amino]propyl]triazole-4-carboxylate is sourced from PubChem (CID 69189410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).