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

C26H34BrN3O3 — CID 90707210

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

4-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 90707210) has the molecular formula C26H34BrN3O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 90707210
• Molecular Formula: C26H34BrN3O3
• Molecular Weight: 516.48 g/mol
• Exact Mass: 515.18
• IUPAC Name: 4-[4-(4-aminobutoxy)-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(OCCCCN)c(OCC)c1
• InChI: InChI=1S/C26H34BrN3O3/c1-4-8-17-11-21-25(22(31)12-17)24(19(15-29)16(3)30-21)18-13-20(27)26(23(14-18)32-5-2)33-10-7-6-9-28/h13-14,17,19,24H,4-12,28H2,1-3H3
• InChIKey: ZEXZNSSIRHBVIH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 97.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	5.70
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-(4-aminobutoxy)-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-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 90707210) is 4-[4-(4-aminobutoxy)-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-(4-aminobutoxy)-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-(4-aminobutoxy)-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(OCCCCN)c(OCC)c1.

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

The InChIKey is ZEXZNSSIRHBVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O3/c1-4-8-17-11-21-25(22(31)12-17)24(19(15-29)16(3)30-21)18-13-20(27)26(23(14-18)32-5-2)33-10-7-6-9-28/h13-14,17,19,24H,4-12,28H2,1-3H3.

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

4-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 516.48 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 90707210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).