3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C18H21ClN4 — CID 16662341

IUPAC3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(-c3cccc(Cl)c3)nn1)C2
InChIInChI=1S/C18H21ClN4/c1-22-15-6-3-7-16(22)12-23(11-15)18-9-8-17(20-21-18)13-4-2-5-14(19)10-13/h2,4-5,8-10,15-16H,3,6-7,11-12H2,1H3
InChIKeyBIOCLXADHCTJJA-UHFFFAOYSA-N
MW328.85 g/mol
LogP3.47
Rot. Bonds2

About 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane

3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 16662341) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID16662341
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC Name3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(-c3cccc(Cl)c3)nn1)C2
InChIInChI=1S/C18H21ClN4/c1-22-15-6-3-7-16(22)12-23(11-15)18-9-8-17(20-21-18)13-4-2-5-14(19)10-13/h2,4-5,8-10,15-16H,3,6-7,11-12H2,1H3
InChIKeyBIOCLXADHCTJJA-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 16662341) is 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ccc(-c3cccc(Cl)c3)nn1)C2.
What is the InChIKey of 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is BIOCLXADHCTJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4/c1-22-15-6-3-7-16(22)12-23(11-15)18-9-8-17(20-21-18)13-4-2-5-14(19)10-13/h2,4-5,8-10,15-16H,3,6-7,11-12H2,1H3.
What are the key properties of 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 328.85 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)pyridazin-3-yl]-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 16662341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).