4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C36H38Cl2N6O4 — CID 11239381

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 11239381) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 11239381
• Molecular Formula: C36H38Cl2N6O4
• Molecular Weight: 689.64 g/mol
• Exact Mass: 688.23
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCN(C)CC5)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C36H38Cl2N6O4/c1-23-20-30(44-18-16-42(3)17-19-44)26-6-5-7-31(35(26)41-23)48-22-27-28(37)13-14-29(34(27)38)43(4)33(46)21-40-32(45)15-10-24-8-11-25(12-9-24)36(47)39-2/h5-15,20H,16-19,21-22H2,1-4H3,(H,39,47)(H,40,45)/b15-10+
• InChIKey: UWHZXDTYTDZLHA-XNTDXEJSSA-N
• XLogP: 5.33
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.64
LogP ≤ 5	5.33
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 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 11239381) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCN(C)CC5)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is UWHZXDTYTDZLHA-XNTDXEJSSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-23-20-30(44-18-16-42(3)17-19-44)26-6-5-7-31(35(26)41-23)48-22-27-28(37)13-14-29(34(27)38)43(4)33(46)21-40-32(45)15-10-24-8-11-25(12-9-24)36(47)39-2/h5-15,20H,16-19,21-22H2,1-4H3,(H,39,47)(H,40,45)/b15-10+.

What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 689.64 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 11239381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).