2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C22H24N6O2 — CID 177382104

IUPAC2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C22H24N6O2/c1-30-21-10-14(8-9-24-21)28-15-6-7-16(28)13-27(12-15)19-11-18(25-26-22(19)23)17-4-2-3-5-20(17)29/h2-5,8-11,15-16,29H,6-7,12-13H2,1H3,(H2,23,26)
InChIKeyXMCUMWPAQOSMGV-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.69
Rot. Bonds4

About 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 177382104) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID177382104
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C22H24N6O2/c1-30-21-10-14(8-9-24-21)28-15-6-7-16(28)13-27(12-15)19-11-18(25-26-22(19)23)17-4-2-3-5-20(17)29/h2-5,8-11,15-16,29H,6-7,12-13H2,1H3,(H2,23,26)
InChIKeyXMCUMWPAQOSMGV-UHFFFAOYSA-N
XLogP2.69
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 177382104) is 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is COc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1.
What is the InChIKey of 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is XMCUMWPAQOSMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-30-21-10-14(8-9-24-21)28-15-6-7-16(28)13-27(12-15)19-11-18(25-26-22(19)23)17-4-2-3-5-20(17)29/h2-5,8-11,15-16,29H,6-7,12-13H2,1H3,(H2,23,26).
What are the key properties of 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 404.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-(2-methoxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 177382104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).