1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone

C20H24N4O2 — CID 163880488

IUPAC1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)C1C[C@@H]2CC(c3cc(-c4ccccc4O)nnc3N)C[C@H](C1)N2
InChIInChI=1S/C20H24N4O2/c1-11(25)12-6-14-8-13(9-15(7-12)22-14)17-10-18(23-24-20(17)21)16-4-2-3-5-19(16)26/h2-5,10,12-15,22,26H,6-9H2,1H3,(H2,21,24)/t12?,13?,14-,15+
InChIKeyPSTWBVFXHRWDQN-ZMYVRHLSSA-N
MW352.44 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone

1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 163880488) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID163880488
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)C1C[C@@H]2CC(c3cc(-c4ccccc4O)nnc3N)C[C@H](C1)N2
InChIInChI=1S/C20H24N4O2/c1-11(25)12-6-14-8-13(9-15(7-12)22-14)17-10-18(23-24-20(17)21)16-4-2-3-5-19(16)26/h2-5,10,12-15,22,26H,6-9H2,1H3,(H2,21,24)/t12?,13?,14-,15+
InChIKeyPSTWBVFXHRWDQN-ZMYVRHLSSA-N
XLogP2.63
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone (CID 163880488) is 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone is CC(=O)C1C[C@@H]2CC(c3cc(-c4ccccc4O)nnc3N)C[C@H](C1)N2.
What is the InChIKey of 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is PSTWBVFXHRWDQN-ZMYVRHLSSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-11(25)12-6-14-8-13(9-15(7-12)22-14)17-10-18(23-24-20(17)21)16-4-2-3-5-19(16)26/h2-5,10,12-15,22,26H,6-9H2,1H3,(H2,21,24)/t12?,13?,14-,15+.
What are the key properties of 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 352.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 163880488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).