2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide

C19H24N6O2 — CID 137029485

IUPAC2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide
SMILESCNC(=O)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C19H24N6O2/c1-21-18(27)11-25-12-6-7-13(25)10-24(9-12)16-8-15(22-23-19(16)20)14-4-2-3-5-17(14)26/h2-5,8,12-13,26H,6-7,9-11H2,1H3,(H2,20,23)(H,21,27)
InChIKeyGWYHNBSIUWKICR-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.83
Rot. Bonds4

About 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide

2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide (PubChem CID 137029485) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide
PubChem CID137029485
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide
SMILESCNC(=O)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C19H24N6O2/c1-21-18(27)11-25-12-6-7-13(25)10-24(9-12)16-8-15(22-23-19(16)20)14-4-2-3-5-17(14)26/h2-5,8,12-13,26H,6-7,9-11H2,1H3,(H2,20,23)(H,21,27)
InChIKeyGWYHNBSIUWKICR-UHFFFAOYSA-N
XLogP0.83
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide (CID 137029485) is 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide is CNC(=O)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.
What is the InChIKey of 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide?
The InChIKey is GWYHNBSIUWKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-21-18(27)11-25-12-6-7-13(25)10-24(9-12)16-8-15(22-23-19(16)20)14-4-2-3-5-17(14)26/h2-5,8,12-13,26H,6-7,9-11H2,1H3,(H2,20,23)(H,21,27).
What are the key properties of 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide?
2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide has a molecular weight of 368.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylacetamide is sourced from PubChem (CID 137029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).