2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide

C29H36N4O3 — CID 10128120

About 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide (PubChem CID 10128120) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide
• PubChem CID: 10128120
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCc3ccc(CO)o3)ccc12
• InChI: InChI=1S/C29H36N4O3/c34-18-23-5-4-22(36-23)17-30-8-9-31-27-7-6-24-25(32-27)2-1-3-26(24)33-28(35)16-29-13-19-10-20(14-29)12-21(11-19)15-29/h1-7,19-21,30,34H,8-18H2,(H,31,32)(H,33,35)
• InChIKey: DKYNXYAQDJDDQG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 99.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide (CID 10128120) is 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCc3ccc(CO)o3)ccc12.

What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide?

The InChIKey is DKYNXYAQDJDDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c34-18-23-5-4-22(36-23)17-30-8-9-31-27-7-6-24-25(32-27)2-1-3-26(24)33-28(35)16-29-13-19-10-20(14-29)12-21(11-19)15-29/h1-7,19-21,30,34H,8-18H2,(H,31,32)(H,33,35).

What are the key properties of 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide?

2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide has a molecular weight of 488.63 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 10128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).