ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate

C32H35BrN6O7 — CID 67024648

About ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 67024648) has the molecular formula C32H35BrN6O7 and a molecular weight of 695.57 g/mol. Its IUPAC name is ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate
• PubChem CID: 67024648
• Molecular Formula: C32H35BrN6O7
• Molecular Weight: 695.57 g/mol
• Exact Mass: 694.18
• IUPAC Name: ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate
• SMILES: CCOC(=O)CN(CCCNC(=O)C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC)CC(=O)OCC
• InChI: InChI=1S/C32H35BrN6O7/c1-4-45-30(42)19-39(20-31(43)46-5-2)13-7-12-35-28(40)10-11-29(41)38-26-15-24-25(16-27(26)44-3)36-18-21(17-34)32(24)37-23-9-6-8-22(33)14-23/h6,8-11,14-16,18H,4-5,7,12-13,19-20H2,1-3H3,(H,35,40)(H,36,37)(H,38,41)
• InChIKey: DTEDAWZUKAGPAQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The IUPAC name of ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 67024648) is ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CCCNC(=O)C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC)CC(=O)OCC.

What is the InChIKey of ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate?

The InChIKey is DTEDAWZUKAGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN6O7/c1-4-45-30(42)19-39(20-31(43)46-5-2)13-7-12-35-28(40)10-11-29(41)38-26-15-24-25(16-27(26)44-3)36-18-21(17-34)32(24)37-23-9-6-8-22(33)14-23/h6,8-11,14-16,18H,4-5,7,12-13,19-20H2,1-3H3,(H,35,40)(H,36,37)(H,38,41).

What are the key properties of ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate?

ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 695.57 g/mol, XLogP of 4.05, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 67024648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).