2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

C25H29N5O2 — CID 154598757

IUPAC2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)C4CC5CCCC(C4)N5)nn3)c(O)c2)ccn1
InChIInChI=1S/C25H29N5O2/c1-30(20-14-18-4-3-5-19(15-20)27-18)24-9-8-22(28-29-24)21-7-6-16(12-23(21)31)17-10-11-26-25(13-17)32-2/h6-13,18-20,27,31H,3-5,14-15H2,1-2H3
InChIKeyBDZDMICHAFUJLU-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.03
Rot. Bonds5

About 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 154598757) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID154598757
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)C4CC5CCCC(C4)N5)nn3)c(O)c2)ccn1
InChIInChI=1S/C25H29N5O2/c1-30(20-14-18-4-3-5-19(15-20)27-18)24-9-8-22(28-29-24)21-7-6-16(12-23(21)31)17-10-11-26-25(13-17)32-2/h6-13,18-20,27,31H,3-5,14-15H2,1-2H3
InChIKeyBDZDMICHAFUJLU-UHFFFAOYSA-N
XLogP4.03
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 154598757) is 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ccc(N(C)C4CC5CCCC(C4)N5)nn3)c(O)c2)ccn1.
What is the InChIKey of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is BDZDMICHAFUJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-30(20-14-18-4-3-5-19(15-20)27-18)24-9-8-22(28-29-24)21-7-6-16(12-23(21)31)17-10-11-26-25(13-17)32-2/h6-13,18-20,27,31H,3-5,14-15H2,1-2H3.
What are the key properties of 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 431.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 154598757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).