4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C28H38BrN3O3 — CID 90877248

About 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 90877248) has the molecular formula C28H38BrN3O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 90877248
• Molecular Formula: C28H38BrN3O3
• Molecular Weight: 544.53 g/mol
• Exact Mass: 543.21
• IUPAC Name: 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCCCCCN)c(OCC)c1
• InChI: InChI=1S/C28H38BrN3O3/c1-4-10-19-13-23-27(24(33)14-19)26(21(17-31)18(3)32-23)20-15-22(29)28(25(16-20)34-5-2)35-12-9-7-6-8-11-30/h15-16,19,21,26H,4-14,30H2,1-3H3
• InChIKey: QCSODJDESGZQKN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 90877248) is 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCCCCCN)c(OCC)c1.

What is the InChIKey of 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is QCSODJDESGZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O3/c1-4-10-19-13-23-27(24(33)14-19)26(21(17-31)18(3)32-23)20-15-22(29)28(25(16-20)34-5-2)35-12-9-7-6-8-11-30/h15-16,19,21,26H,4-14,30H2,1-3H3.

What are the key properties of 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 544.53 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-aminohexoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 90877248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).