ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C25H24BrN5O3 — CID 54365575

About ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 54365575) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• PubChem CID: 54365575
• Molecular Formula: C25H24BrN5O3
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.11
• IUPAC Name: ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)CC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
• InChI: InChI=1S/C25H24BrN5O3/c1-3-34-24(33)16-31(2)11-5-8-23(32)29-20-9-10-22-21(13-20)25(17(14-27)15-28-22)30-19-7-4-6-18(26)12-19/h4-10,12-13,15H,3,11,16H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: UPNOBGDLKMEMDK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 54365575) is ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOC(=O)CN(C)CC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1.

What is the InChIKey of ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The InChIKey is UPNOBGDLKMEMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-3-34-24(33)16-31(2)11-5-8-23(32)29-20-9-10-22-21(13-20)25(17(14-27)15-28-22)30-19-7-4-6-18(26)12-19/h4-10,12-13,15H,3,11,16H2,1-2H3,(H,28,30)(H,29,32).

What are the key properties of ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 522.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 54365575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).