2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide

C32H42N4O — CID 69071957

About 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide (PubChem CID 69071957) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide
• PubChem CID: 69071957
• Molecular Formula: C32H42N4O
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.34
• IUPAC Name: 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCC3CC4C=CC3C4)ccc12
• InChI: InChI=1S/C32H42N4O/c37-31(19-32-16-22-11-23(17-32)13-24(12-22)18-32)36-29-4-1-3-28-27(29)7-8-30(35-28)34-10-2-9-33-20-26-15-21-5-6-25(26)14-21/h1,3-8,21-26,33H,2,9-20H2,(H,34,35)(H,36,37)
• InChIKey: JIGCCOGIZBNNEK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide (CID 69071957) is 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCC3CC4C=CC3C4)ccc12.

What is the InChIKey of 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide?

The InChIKey is JIGCCOGIZBNNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O/c37-31(19-32-16-22-11-23(17-32)13-24(12-22)18-32)36-29-4-1-3-28-27(29)7-8-30(35-28)34-10-2-9-33-20-26-15-21-5-6-25(26)14-21/h1,3-8,21-26,33H,2,9-20H2,(H,34,35)(H,36,37).

What are the key properties of 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide?

2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide has a molecular weight of 498.72 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 69071957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).