[3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C22H21Cl2N3O — CID 24803327

About [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 24803327) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• PubChem CID: 24803327
• Molecular Formula: C22H21Cl2N3O
• Molecular Weight: 414.34 g/mol
• Exact Mass: 413.11
• IUPAC Name: [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• SMILES: O=C(N1CCCc2ccccc21)N1C2C=C(c3cc(Cl)cnc3Cl)CC1CC2
• InChI: InChI=1S/C22H21Cl2N3O/c23-16-12-19(21(24)25-13-16)15-10-17-7-8-18(11-15)27(17)22(28)26-9-3-5-14-4-1-2-6-20(14)26/h1-2,4,6,10,12-13,17-18H,3,5,7-9,11H2
• InChIKey: RCMXCBWOSYTIJX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 36.44 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.34
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The IUPAC name of [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 24803327) is [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

What is the SMILES notation for [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The canonical SMILES for [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(N1CCCc2ccccc21)N1C2C=C(c3cc(Cl)cnc3Cl)CC1CC2.

What is the InChIKey of [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The InChIKey is RCMXCBWOSYTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-16-12-19(21(24)25-13-16)15-10-17-7-8-18(11-15)27(17)22(28)26-9-3-5-14-4-1-2-6-20(14)26/h1-2,4,6,10,12-13,17-18H,3,5,7-9,11H2.

What are the key properties of [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

[3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 414.34 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 24803327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).