5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C42H63N3O6 — CID 100959970

IUPAC5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(C)(C)COC1C(OC2C=CC(OC3C(OCC(C)(C)C)[C@@H]4CC[C@]3(C)C4(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C42H63N3O6/c1-37(2,3)24-48-31-27-20-22-41(11,39(27,7)8)33(31)50-29-18-19-30(45-36(47)43(35(46)44(29)45)26-16-14-13-15-17-26)51-34-32(49-25-38(4,5)6)28-21-23-42(34,12)40(28,9)10/h13-19,27-34H,20-25H2,1-12H3/t27-,28-,29?,30?,31?,32?,33?,34?,41-,42-/m0/s1
InChIKeyDBSNHMXJSBXRQG-BKDNPOLNSA-N
MW705.98 g/mol
LogP7.91
Rot. Bonds9

About 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 100959970) has the molecular formula C42H63N3O6 and a molecular weight of 705.98 g/mol. Its IUPAC name is 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID100959970
Molecular FormulaC42H63N3O6
Molecular Weight705.98 g/mol
Exact Mass705.47
IUPAC Name5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(C)(C)COC1C(OC2C=CC(OC3C(OCC(C)(C)C)[C@@H]4CC[C@]3(C)C4(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C42H63N3O6/c1-37(2,3)24-48-31-27-20-22-41(11,39(27,7)8)33(31)50-29-18-19-30(45-36(47)43(35(46)44(29)45)26-16-14-13-15-17-26)51-34-32(49-25-38(4,5)6)28-21-23-42(34,12)40(28,9)10/h13-19,27-34H,20-25H2,1-12H3/t27-,28-,29?,30?,31?,32?,33?,34?,41-,42-/m0/s1
InChIKeyDBSNHMXJSBXRQG-BKDNPOLNSA-N
XLogP7.91
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.98
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 100959970) is 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is CC(C)(C)COC1C(OC2C=CC(OC3C(OCC(C)(C)C)[C@@H]4CC[C@]3(C)C4(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is DBSNHMXJSBXRQG-BKDNPOLNSA-N. The full InChI is InChI=1S/C42H63N3O6/c1-37(2,3)24-48-31-27-20-22-41(11,39(27,7)8)33(31)50-29-18-19-30(45-36(47)43(35(46)44(29)45)26-16-14-13-15-17-26)51-34-32(49-25-38(4,5)6)28-21-23-42(34,12)40(28,9)10/h13-19,27-34H,20-25H2,1-12H3/t27-,28-,29?,30?,31?,32?,33?,34?,41-,42-/m0/s1.
What are the key properties of 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 705.98 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 100959970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).