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

C25H28BrN3O4 — CID 126145429

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

(4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126145429) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126145429
• Molecular Formula: C25H28BrN3O4
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.13
• IUPAC Name: (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: C#CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C25H28BrN3O4/c1-6-8-33-23-17(26)10-15(11-20(23)32-5)21-16(14-27)24(28)29(7-9-31-4)18-12-25(2,3)13-19(30)22(18)21/h1,10-11,21H,7-9,12-13,28H2,2-5H3/t21-/m1/s1
• InChIKey: MUFYMBONPMNMQO-OAQYLSRUSA-N
• XLogP: 3.85
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126145429) is (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-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-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is C#CCOc1c(Br)cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC.

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

The InChIKey is MUFYMBONPMNMQO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-6-8-33-23-17(26)10-15(11-20(23)32-5)21-16(14-27)24(28)29(7-9-31-4)18-12-25(2,3)13-19(30)22(18)21/h1,10-11,21H,7-9,12-13,28H2,2-5H3/t21-/m1/s1.

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

(4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 514.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).