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

C33H34N4O6 — CID 10579159

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

4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10579159) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10579159
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-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(OC)c(COc3cccc4ccc(C)nc34)c2OC)cc1
• InChI: InChI=1S/C33H34N4O6/c1-21-9-13-23-7-6-8-28(31(23)36-21)43-20-25-27(41-4)17-16-26(32(25)42-5)37(3)30(39)19-35-29(38)18-12-22-10-14-24(15-11-22)33(40)34-2/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38)/b18-12+
• InChIKey: GQOBRKVINZPHJP-LDADJPATSA-N
• XLogP: 4.29
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.29
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-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10579159) is 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-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-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-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(OC)c(COc3cccc4ccc(C)nc34)c2OC)cc1.

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

The InChIKey is GQOBRKVINZPHJP-LDADJPATSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-21-9-13-23-7-6-8-28(31(23)36-21)43-20-25-27(41-4)17-16-26(32(25)42-5)37(3)30(39)19-35-29(38)18-12-22-10-14-24(15-11-22)33(40)34-2/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38)/b18-12+.

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

4-[(E)-3-[[2-[2,4-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 582.66 g/mol, XLogP of 4.29, 11 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-dimethoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).