(4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H29BrN4O5 — CID 126147230

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

(4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126147230) has the molecular formula C28H29BrN4O5 and a molecular weight of 581.47 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126147230
• Molecular Formula: C28H29BrN4O5
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.13
• IUPAC Name: (4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COCCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C28H29BrN4O5/c1-28(2)13-22-26(23(34)14-28)25(20(15-30)27(31)32(22)10-11-37-3)18-6-9-24(21(29)12-18)38-16-17-4-7-19(8-5-17)33(35)36/h4-9,12,25H,10-11,13-14,16,31H2,1-3H3/t25-/m1/s1
• InChIKey: FUYXJGAATOAMPQ-RUZDIDTESA-N
• XLogP: 5.32
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126147230) is (4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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-4-[(4-nitrophenyl)methoxy]phenyl]-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-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is FUYXJGAATOAMPQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29BrN4O5/c1-28(2)13-22-26(23(34)14-28)25(20(15-30)27(31)32(22)10-11-37-3)18-6-9-24(21(29)12-18)38-16-17-4-7-19(8-5-17)33(35)36/h4-9,12,25H,10-11,13-14,16,31H2,1-3H3/t25-/m1/s1.

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

(4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 581.47 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126147230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).