(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C20H23N5 — CID 67491998

IUPAC(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3ccc4[nH]ccc4c3)nn2)C2CCN1CC2
InChIInChI=1S/C20H23N5/c1-13-20(14-7-10-25(13)11-8-14)22-19-5-4-18(23-24-19)15-2-3-17-16(12-15)6-9-21-17/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3,(H,22,24)/t13-,20-/m1/s1
InChIKeyABUWDURLWRKOLW-ZUOKHONESA-N
MW333.44 g/mol
LogP3.52
Rot. Bonds3

About (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491998) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491998
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3ccc4[nH]ccc4c3)nn2)C2CCN1CC2
InChIInChI=1S/C20H23N5/c1-13-20(14-7-10-25(13)11-8-14)22-19-5-4-18(23-24-19)15-2-3-17-16(12-15)6-9-21-17/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3,(H,22,24)/t13-,20-/m1/s1
InChIKeyABUWDURLWRKOLW-ZUOKHONESA-N
XLogP3.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[6-(1H-indol-6-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 90994527
(2R,3S)-N-[5-(1H-indol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491722
(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 90928452
(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864
(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492086
N-[5-(1H-indol-6-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302145
5-[5-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-2-pyridinyl]-1H-indole
CID 50915100
2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 77301934
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole
CID 11472679
(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91471707
N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302098
(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492165

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67491998) is (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@@H](Nc2ccc(-c3ccc4[nH]ccc4c3)nn2)C2CCN1CC2.
What is the InChIKey of (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ABUWDURLWRKOLW-ZUOKHONESA-N. The full InChI is InChI=1S/C20H23N5/c1-13-20(14-7-10-25(13)11-8-14)22-19-5-4-18(23-24-19)15-2-3-17-16(12-15)6-9-21-17/h2-6,9,12-14,20-21H,7-8,10-11H2,1H3,(H,22,24)/t13-,20-/m1/s1.
What are the key properties of (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 333.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).