5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol

C23H26N6O2 — CID 168845868

IUPAC5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5COCC(C3)N5)CC4)c(O)c2)cn1
InChIInChI=1S/C23H26N6O2/c1-28-11-16(10-24-28)14-2-3-20(22(30)7-14)21-6-15-4-5-29(23(15)27-26-21)19-8-17-12-31-13-18(9-19)25-17/h2-3,6-7,10-11,17-19,25,30H,4-5,8-9,12-13H2,1H3
InChIKeyRYBDDHLLXOIMJU-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.13
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol

5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 168845868) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID168845868
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5COCC(C3)N5)CC4)c(O)c2)cn1
InChIInChI=1S/C23H26N6O2/c1-28-11-16(10-24-28)14-2-3-20(22(30)7-14)21-6-15-4-5-29(23(15)27-26-21)19-8-17-12-31-13-18(9-19)25-17/h2-3,6-7,10-11,17-19,25,30H,4-5,8-9,12-13H2,1H3
InChIKeyRYBDDHLLXOIMJU-UHFFFAOYSA-N
XLogP2.13
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 168845868) is 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5COCC(C3)N5)CC4)c(O)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is RYBDDHLLXOIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28-11-16(10-24-28)14-2-3-20(22(30)7-14)21-6-15-4-5-29(23(15)27-26-21)19-8-17-12-31-13-18(9-19)25-17/h2-3,6-7,10-11,17-19,25,30H,4-5,8-9,12-13H2,1H3.
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol?
5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 418.50 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 168845868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).