2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride

C21H23Cl2N7O — CID 167449852

IUPAC2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-n2ccnn2)ccc1-c1cc2ccn(C3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C21H21N7O.2ClH/c29-19-12-15(28-10-8-23-26-28)1-2-17(19)18-11-14-4-9-27(20(14)25-24-18)16-3-7-22-21(13-16)5-6-21;;/h1-2,4,8-12,16,22,29H,3,5-7,13H2;2*1H
InChIKeySDDMQCAAIRZXIX-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.69
Rot. Bonds3

About 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride

2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride (PubChem CID 167449852) has the molecular formula C21H23Cl2N7O and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride
PubChem CID167449852
Molecular FormulaC21H23Cl2N7O
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC Name2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-n2ccnn2)ccc1-c1cc2ccn(C3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C21H21N7O.2ClH/c29-19-12-15(28-10-8-23-26-28)1-2-17(19)18-11-14-4-9-27(20(14)25-24-18)16-3-7-22-21(13-16)5-6-21;;/h1-2,4,8-12,16,22,29H,3,5-7,13H2;2*1H
InChIKeySDDMQCAAIRZXIX-UHFFFAOYSA-N
XLogP3.69
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride?
The IUPAC name of 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride (CID 167449852) is 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride is Cl.Cl.Oc1cc(-n2ccnn2)ccc1-c1cc2ccn(C3CCNC4(CC4)C3)c2nn1.
What is the InChIKey of 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride?
The InChIKey is SDDMQCAAIRZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.2ClH/c29-19-12-15(28-10-8-23-26-28)1-2-17(19)18-11-14-4-9-27(20(14)25-24-18)16-3-7-22-21(13-16)5-6-21;;/h1-2,4,8-12,16,22,29H,3,5-7,13H2;2*1H.
What are the key properties of 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride?
2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride has a molecular weight of 460.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol;dihydrochloride is sourced from PubChem (CID 167449852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).