6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

C24H19N5O2 — CID 73293901

IUPAC6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C24H19N5O2/c1-15(16-4-6-19-17(13-16)3-2-10-25-19)24-27-26-23-9-7-20(28-29(23)24)18-5-8-21-22(14-18)31-12-11-30-21/h2-10,13-15H,11-12H2,1H3/t15-/m0/s1
InChIKeyFSMJOBXAIHKUIL-HNNXBMFYSA-N
MW409.45 g/mol
LogP4.26
Rot. Bonds3

About 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (PubChem CID 73293901) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.

Molecular Properties

Compound Name6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
PubChem CID73293901
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12
InChIInChI=1S/C24H19N5O2/c1-15(16-4-6-19-17(13-16)3-2-10-25-19)24-27-26-23-9-7-20(28-29(23)24)18-5-8-21-22(14-18)31-12-11-30-21/h2-10,13-15H,11-12H2,1H3/t15-/m0/s1
InChIKeyFSMJOBXAIHKUIL-HNNXBMFYSA-N
XLogP4.26
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The IUPAC name of 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (CID 73293901) is 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.
What is the SMILES notation for 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The canonical SMILES for 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12.
What is the InChIKey of 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The InChIKey is FSMJOBXAIHKUIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-15(16-4-6-19-17(13-16)3-2-10-25-19)24-27-26-23-9-7-20(28-29(23)24)18-5-8-21-22(14-18)31-12-11-30-21/h2-10,13-15H,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline has a molecular weight of 409.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is sourced from PubChem (CID 73293901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).