4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide

C33H38BrN3O5 — CID 91507967

About 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide

4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 91507967) has the molecular formula C33H38BrN3O5 and a molecular weight of 636.59 g/mol. Its IUPAC name is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 91507967
• Molecular Formula: C33H38BrN3O5
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.20
• IUPAC Name: 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide
• SMILES: CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(C(=O)NCCOC)cc2)c(OCC)c1
• InChI: InChI=1S/C33H38BrN3O5/c1-5-7-22-14-27-31(28(38)15-22)30(25(18-35)20(3)37-27)24-16-26(34)32(29(17-24)41-6-2)42-19-21-8-10-23(11-9-21)33(39)36-12-13-40-4/h8-11,16-17,22,25,30H,5-7,12-15,19H2,1-4H3,(H,36,39)
• InChIKey: CQGUTPRATLIYLZ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide (CID 91507967) is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(C(=O)NCCOC)cc2)c(OCC)c1.

What is the InChIKey of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is CQGUTPRATLIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN3O5/c1-5-7-22-14-27-31(28(38)15-22)30(25(18-35)20(3)37-27)24-16-26(34)32(29(17-24)41-6-2)42-19-21-8-10-23(11-9-21)33(39)36-12-13-40-4/h8-11,16-17,22,25,30H,5-7,12-15,19H2,1-4H3,(H,36,39).

What are the key properties of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide?

4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 636.59 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 91507967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).