2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide

C29H36N4O2 — CID 69065834

About 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide (PubChem CID 69065834) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
• PubChem CID: 69065834
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccco3)ccc12
• InChI: InChI=1S/C29H36N4O2/c34-28(18-29-15-20-12-21(16-29)14-22(13-20)17-29)33-26-6-1-5-25-24(26)7-8-27(32-25)31-10-3-9-30-19-23-4-2-11-35-23/h1-2,4-8,11,20-22,30H,3,9-10,12-19H2,(H,31,32)(H,33,34)
• InChIKey: RVKPUGHAFHZUBM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 79.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide (CID 69065834) is 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccco3)ccc12.

What is the InChIKey of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?

The InChIKey is RVKPUGHAFHZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-28(18-29-15-20-12-21(16-29)14-22(13-20)17-29)33-26-6-1-5-25-24(26)7-8-27(32-25)31-10-3-9-30-19-23-4-2-11-35-23/h1-2,4-8,11,20-22,30H,3,9-10,12-19H2,(H,31,32)(H,33,34).

What are the key properties of 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide?

2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide has a molecular weight of 472.63 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 69065834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).