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

C21H21N7O — CID 167449853

IUPAC2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)ccc1-c1cc2ccn(C3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C21H21N7O/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
InChIKeyMUMSRVRJTNQLMV-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.84
Rot. Bonds3

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

2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 167449853) has the molecular formula C21H21N7O and a molecular weight of 387.45 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.

Molecular Properties

Compound Name2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID167449853
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)ccc1-c1cc2ccn(C3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C21H21N7O/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
InChIKeyMUMSRVRJTNQLMV-UHFFFAOYSA-N
XLogP2.84
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.84
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?
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 (CID 167449853) is 2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
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?
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 is 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?
The InChIKey is MUMSRVRJTNQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/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.
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?
2-[7-(4-azaspiro[2.5]octan-7-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 387.45 g/mol, XLogP of 2.84, 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 is sourced from PubChem (CID 167449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).