1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one

C27H30N4O2 — CID 10072054

About 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one

1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one (PubChem CID 10072054) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one
• PubChem CID: 10072054
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one
• SMILES: CCCC(=O)c1cnc2c(OCCCc3cnc[nH]3)cccc2c1Nc1c(C)cccc1C
• InChI: InChI=1S/C27H30N4O2/c1-4-8-23(32)22-16-29-27-21(26(22)31-25-18(2)9-5-10-19(25)3)12-6-13-24(27)33-14-7-11-20-15-28-17-30-20/h5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: OIUDSIHLHKLLBT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one?

The IUPAC name of 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one (CID 10072054) is 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one.

What is the SMILES notation for 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one?

The canonical SMILES for 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCCc3cnc[nH]3)cccc2c1Nc1c(C)cccc1C.

What is the InChIKey of 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one?

The InChIKey is OIUDSIHLHKLLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-8-23(32)22-16-29-27-21(26(22)31-25-18(2)9-5-10-19(25)3)12-6-13-24(27)33-14-7-11-20-15-28-17-30-20/h5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-3H3,(H,28,30)(H,29,31).

What are the key properties of 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one?

1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one has a molecular weight of 442.56 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-dimethylanilino)-8-[3-(1H-imidazol-5-yl)propoxy]quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10072054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).