ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C26H26BrN5O4 — CID 22270208

About ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 22270208) has the molecular formula C26H26BrN5O4 and a molecular weight of 552.43 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• PubChem CID: 22270208
• Molecular Formula: C26H26BrN5O4
• Molecular Weight: 552.43 g/mol
• Exact Mass: 551.12
• IUPAC Name: ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
• InChI: InChI=1S/C26H26BrN5O4/c1-4-36-25(34)16-32(2)10-6-9-24(33)31-22-12-20-21(13-23(22)35-3)29-15-17(14-28)26(20)30-19-8-5-7-18(27)11-19/h5-9,11-13,15H,4,10,16H2,1-3H3,(H,29,30)(H,31,33)/b9-6+
• InChIKey: PTWLQZHADKDVMM-RMKNXTFCSA-N
• XLogP: 4.61
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 22270208) is ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOC(=O)CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC.

What is the InChIKey of ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The InChIKey is PTWLQZHADKDVMM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H26BrN5O4/c1-4-36-25(34)16-32(2)10-6-9-24(33)31-22-12-20-21(13-23(22)35-3)29-15-17(14-28)26(20)30-19-8-5-7-18(27)11-19/h5-9,11-13,15H,4,10,16H2,1-3H3,(H,29,30)(H,31,33)/b9-6+.

What are the key properties of ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 552.43 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 22270208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).