2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol

C₃₈H₃₃ClN₈O₄ — CID 158849094

About 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol

2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol (PubChem CID 158849094) has the molecular formula C₃₈H₃₃ClN₈O₄ and a molecular weight of 701.19 g/mol. Its IUPAC name is 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol
• PubChem CID: 158849094
• Molecular Formula: C₃₈H₃₃ClN₈O₄
• Molecular Weight: 701.19 g/mol
• Exact Mass: 700.23
• IUPAC Name: 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol
• SMILES: C#CCO.Clc1nccnc1OC1CN(c2ccc3ccccc3n2)C1.OCC#Cc1nccnc1OC1CN(c2ccc3ccccc3n2)C1
• InChI: InChI=1S/C19H16N4O2.C16H13ClN4O.C3H4O/c24-11-3-6-17-19(21-10-9-20-17)25-15-12-23(13-15)18-8-7-14-4-1-2-5-16(14)22-18;17-15-16(19-8-7-18-15)22-12-9-21(10-12)14-6-5-11-3-1-2-4-13(11)20-14;1-2-3-4/h1-2,4-5,7-10,15,24H,11-13H2;1-8,12H,9-10H2;1,4H,3H2
• InChIKey: IZFHDOPHKTXMEC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 142.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.19
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol?

The IUPAC name of 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol (CID 158849094) is 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol.

What is the SMILES notation for 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol?

The canonical SMILES for 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol is C#CCO.Clc1nccnc1OC1CN(c2ccc3ccccc3n2)C1.OCC#Cc1nccnc1OC1CN(c2ccc3ccccc3n2)C1.

What is the InChIKey of 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol?

The InChIKey is IZFHDOPHKTXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C16H13ClN4O.C3H4O/c24-11-3-6-17-19(21-10-9-20-17)25-15-12-23(13-15)18-8-7-14-4-1-2-5-16(14)22-18;17-15-16(19-8-7-18-15)22-12-9-21(10-12)14-6-5-11-3-1-2-4-13(11)20-14;1-2-3-4/h1-2,4-5,7-10,15,24H,11-13H2;1-8,12H,9-10H2;1,4H,3H2.

What are the key properties of 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol?

2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol has a molecular weight of 701.19 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloropyrazin-2-yl)oxyazetidin-1-yl]quinoline;prop-2-yn-1-ol;3-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 158849094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158849094 — identifiers, structure, computed properties (public domain)

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