Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride

C₆₈H₇₅Cl₅N₁₄O₅ — CID 158515343

About Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride

Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 158515343) has the molecular formula C₆₈H₇₅Cl₅N₁₄O₅ and a molecular weight of 1345.71 g/mol. Its IUPAC name is acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride
• PubChem CID: 158515343
• Molecular Formula: C₆₈H₇₅Cl₅N₁₄O₅
• Molecular Weight: 1345.71 g/mol
• Exact Mass: 1342.45
• IUPAC Name: acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride
• SMILES: CC(=O)Cl.CC(=O)N1CCC(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1.Cl.Cl.Clc1cc(C2CCCCC2)c(OC2CN(c3ccc4ccccc4n3)C2)nn1.Clc1nnc(OC2CN(c3ccc4ccccc4n3)C2)cc1C1CCNCC1
• InChI: InChI=1S/C23H25N5O2.C22H23ClN4O.C21H22ClN5O.C2H3ClO.2ClH/c1-16(29)27-12-9-17(10-13-27)20-8-11-24-26-23(20)30-19-14-28(15-19)22-7-6-18-4-2-3-5-21(18)25-22;23-20-12-18(15-6-2-1-3-7-15)22(26-25-20)28-17-13-27(14-17)21-11-10-16-8-4-5-9-19(16)24-21;22-21-17(14-7-9-23-10-8-14)11-20(25-26-21)28-16-12-27(13-16)19-6-5-15-3-1-2-4-18(15)24-19;1-2(3)4;;/h2-8,11,17,19H,9-10,12-15H2,1H3;4-5,8-12,15,17H,1-3,6-7,13-14H2;1-6,11,14,16,23H,7-10,12-13H2;1H3;2*1H
• InChIKey: GHGVRSLJPXXICV-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 202.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.71
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride?

The IUPAC name of Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride (CID 158515343) is acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride.

What is the SMILES notation for Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride?

The canonical SMILES for Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride is CC(=O)Cl.CC(=O)N1CCC(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1.Cl.Cl.Clc1cc(C2CCCCC2)c(OC2CN(c3ccc4ccccc4n3)C2)nn1.Clc1nnc(OC2CN(c3ccc4ccccc4n3)C2)cc1C1CCNCC1.

What is the InChIKey of Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride?

The InChIKey is GHGVRSLJPXXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C22H23ClN4O.C21H22ClN5O.C2H3ClO.2ClH/c1-16(29)27-12-9-17(10-13-27)20-8-11-24-26-23(20)30-19-14-28(15-19)22-7-6-18-4-2-3-5-21(18)25-22;23-20-12-18(15-6-2-1-3-7-15)22(26-25-20)28-17-13-27(14-17)21-11-10-16-8-4-5-9-19(16)24-21;22-21-17(14-7-9-23-10-8-14)11-20(25-26-21)28-16-12-27(13-16)19-6-5-15-3-1-2-4-18(15)24-19;1-2(3)4;;/h2-8,11,17,19H,9-10,12-15H2,1H3;4-5,8-12,15,17H,1-3,6-7,13-14H2;1-6,11,14,16,23H,7-10,12-13H2;1H3;2*1H.

What are the key properties of Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride?

Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 1345.71 g/mol, XLogP of 13.04, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 158515343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158515343 — identifiers, structure, computed properties (public domain)

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