6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine

C23H28N6O — CID 170704866

IUPAC6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CCC45COC5)ccnn3c2)cn1
InChIInChI=1S/C23H28N6O/c1-26-10-17(9-25-26)16-8-21-20(5-7-24-28(21)11-16)27-12-18-2-3-19(13-27)29(18)22-4-6-23(22)14-30-15-23/h5,7-11,18-19,22H,2-4,6,12-15H2,1H3
InChIKeyZLPIDCVVALNWCD-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.57
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine

6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine (PubChem CID 170704866) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine
PubChem CID170704866
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CCC45COC5)ccnn3c2)cn1
InChIInChI=1S/C23H28N6O/c1-26-10-17(9-25-26)16-8-21-20(5-7-24-28(21)11-16)27-12-18-2-3-19(13-27)29(18)22-4-6-23(22)14-30-15-23/h5,7-11,18-19,22H,2-4,6,12-15H2,1H3
InChIKeyZLPIDCVVALNWCD-UHFFFAOYSA-N
XLogP2.57
TPSA50.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine (CID 170704866) is 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CCC45COC5)ccnn3c2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine?
The InChIKey is ZLPIDCVVALNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-26-10-17(9-25-26)16-8-21-20(5-7-24-28(21)11-16)27-12-18-2-3-19(13-27)29(18)22-4-6-23(22)14-30-15-23/h5,7-11,18-19,22H,2-4,6,12-15H2,1H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine?
6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine has a molecular weight of 404.52 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 170704866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).