2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide

C29H23Cl2N3O — CID 24831638

About 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide

2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide (PubChem CID 24831638) has the molecular formula C29H23Cl2N3O and a molecular weight of 500.43 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide
• PubChem CID: 24831638
• Molecular Formula: C29H23Cl2N3O
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(c2ccnc3cc(C#Cc4ccccc4)ccc23)CC1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H23Cl2N3O/c30-25-8-4-7-24(28(25)31)29(35)33-22-14-17-34(18-15-22)27-13-16-32-26-19-21(11-12-23(26)27)10-9-20-5-2-1-3-6-20/h1-8,11-13,16,19,22H,14-15,17-18H2,(H,33,35)
• InChIKey: RWNIAQDVNOLWOS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The IUPAC name of 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide (CID 24831638) is 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide.

What is the SMILES notation for 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The canonical SMILES for 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ccnc3cc(C#Cc4ccccc4)ccc23)CC1)c1cccc(Cl)c1Cl.

What is the InChIKey of 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The InChIKey is RWNIAQDVNOLWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O/c30-25-8-4-7-24(28(25)31)29(35)33-22-14-17-34(18-15-22)27-13-16-32-26-19-21(11-12-23(26)27)10-9-20-5-2-1-3-6-20/h1-8,11-13,16,19,22H,14-15,17-18H2,(H,33,35).

What are the key properties of 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide?

2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 500.43 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[1-[7-(2-phenylethynyl)quinolin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24831638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).