4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C35H38Cl2N6O4 — CID 11468071

About 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 11468071) has the molecular formula C35H38Cl2N6O4 and a molecular weight of 677.63 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 11468071
• Molecular Formula: C35H38Cl2N6O4
• Molecular Weight: 677.63 g/mol
• Exact Mass: 676.23
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-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(NCCN(C)C)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C35H38Cl2N6O4/c1-22-19-28(39-17-18-42(3)4)25-7-6-8-30(34(25)41-22)47-21-26-27(36)14-15-29(33(26)37)43(5)32(45)20-40-31(44)16-11-23-9-12-24(13-10-23)35(46)38-2/h6-16,19H,17-18,20-21H2,1-5H3,(H,38,46)(H,39,41)(H,40,44)/b16-11+
• InChIKey: YUMSULLHKSIRDO-LFIBNONCSA-N
• XLogP: 5.55
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
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-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 11468071) is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-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(NCCN(C)C)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is YUMSULLHKSIRDO-LFIBNONCSA-N. The full InChI is InChI=1S/C35H38Cl2N6O4/c1-22-19-28(39-17-18-42(3)4)25-7-6-8-30(34(25)41-22)47-21-26-27(36)14-15-29(33(26)37)43(5)32(45)20-40-31(44)16-11-23-9-12-24(13-10-23)35(46)38-2/h6-16,19H,17-18,20-21H2,1-5H3,(H,38,46)(H,39,41)(H,40,44)/b16-11+.

What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 677.63 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)ethylamino]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 11468071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).