3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol

C21H26N6O — CID 176888374

IUPAC3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol
SMILESCn1cc(-c2cc3c(N4C[C@H]5CC[C@H](C4)N5C4CC(O)C4)ccnn3c2)cn1
InChIInChI=1S/C21H26N6O/c1-24-10-15(9-23-24)14-6-21-20(4-5-22-26(21)11-14)25-12-16-2-3-17(13-25)27(16)18-7-19(28)8-18/h4-6,9-11,16-19,28H,2-3,7-8,12-13H2,1H3/t16-,17-,18?,19?/m1/s1
InChIKeyMUSLYXUQLOMREU-YYZRRKBYSA-N
MW378.48 g/mol
LogP1.91
Rot. Bonds3

About 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol

3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol (PubChem CID 176888374) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol
PubChem CID176888374
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol
SMILESCn1cc(-c2cc3c(N4C[C@H]5CC[C@H](C4)N5C4CC(O)C4)ccnn3c2)cn1
InChIInChI=1S/C21H26N6O/c1-24-10-15(9-23-24)14-6-21-20(4-5-22-26(21)11-14)25-12-16-2-3-17(13-25)27(16)18-7-19(28)8-18/h4-6,9-11,16-19,28H,2-3,7-8,12-13H2,1H3/t16-,17-,18?,19?/m1/s1
InChIKeyMUSLYXUQLOMREU-YYZRRKBYSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol?
The IUPAC name of 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol (CID 176888374) is 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol is Cn1cc(-c2cc3c(N4C[C@H]5CC[C@H](C4)N5C4CC(O)C4)ccnn3c2)cn1.
What is the InChIKey of 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol?
The InChIKey is MUSLYXUQLOMREU-YYZRRKBYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-24-10-15(9-23-24)14-6-21-20(4-5-22-26(21)11-14)25-12-16-2-3-17(13-25)27(16)18-7-19(28)8-18/h4-6,9-11,16-19,28H,2-3,7-8,12-13H2,1H3/t16-,17-,18?,19?/m1/s1.
What are the key properties of 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol?
3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol has a molecular weight of 378.48 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol is sourced from PubChem (CID 176888374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).