(4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H28BrN3O3 — CID 126130932

About (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126130932) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126130932
• Molecular Formula: C24H28BrN3O3
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.13
• IUPAC Name: (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: C=CCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)N(CCOC)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C24H28BrN3O3/c1-5-9-31-20-7-6-15(25)11-16(20)21-17(14-26)23(27)28(8-10-30-4)18-12-24(2,3)13-19(29)22(18)21/h5-7,11,21H,1,8-10,12-13,27H2,2-4H3/t21-/m0/s1
• InChIKey: IJAQMPWVTUVLNX-NRFANRHFSA-N
• XLogP: 4.40
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126130932) is (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is C=CCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)N(CCOC)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is IJAQMPWVTUVLNX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-5-9-31-20-7-6-15(25)11-16(20)21-17(14-26)23(27)28(8-10-30-4)18-12-24(2,3)13-19(29)22(18)21/h5-7,11,21H,1,8-10,12-13,27H2,2-4H3/t21-/m0/s1.

What are the key properties of (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 486.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126130932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).