2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide

C26H35ClN4O — CID 10152213

About 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide (PubChem CID 10152213) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
• PubChem CID: 10152213
• Molecular Formula: C26H35ClN4O
• Molecular Weight: 455.05 g/mol
• Exact Mass: 454.25
• IUPAC Name: 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide
• SMILES: CNCCCN(C)c1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
• InChI: InChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(29-23)6-5-21(27)25(20)30-24(32)16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,30,32)
• InChIKey: SYWKFFXAZVHMRE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.05
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide (CID 10152213) is 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide is CNCCCN(C)c1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.

What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?

The InChIKey is SYWKFFXAZVHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-28-8-3-9-31(2)23-7-4-20-22(29-23)6-5-21(27)25(20)30-24(32)16-26-13-17-10-18(14-26)12-19(11-17)15-26/h4-7,17-19,28H,3,8-16H2,1-2H3,(H,30,32).

What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide?

2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide has a molecular weight of 455.05 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[6-chloro-2-[methyl-[3-(methylamino)propyl]amino]quinolin-5-yl]acetamide is sourced from PubChem (CID 10152213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).