4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

C37H42Cl3N5O6 — CID 45261089

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

4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (PubChem CID 45261089) has the molecular formula C37H42Cl3N5O6 and a molecular weight of 759.13 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
• PubChem CID: 45261089
• Molecular Formula: C37H42Cl3N5O6
• Molecular Weight: 759.13 g/mol
• Exact Mass: 757.22
• IUPAC Name: 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(CCOC)CCOC)cc(C)nc34)c2Cl)cc1.Cl
• InChI: InChI=1S/C37H41Cl2N5O6.ClH/c1-24-21-31(44(17-19-48-4)18-20-49-5)27-7-6-8-32(36(27)42-24)50-23-28-29(38)14-15-30(35(28)39)43(3)34(46)22-41-33(45)16-11-25-9-12-26(13-10-25)37(47)40-2;/h6-16,21H,17-20,22-23H2,1-5H3,(H,40,47)(H,41,45);1H/b16-11+
• InChIKey: KSQKZRZQXUADFZ-YFMOEUEHSA-N
• XLogP: 6.10
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.13
LogP ≤ 5	6.10
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 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?

The IUPAC name of 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (CID 45261089) is 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

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

The canonical SMILES for 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(CCOC)CCOC)cc(C)nc34)c2Cl)cc1.Cl.

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

The InChIKey is KSQKZRZQXUADFZ-YFMOEUEHSA-N. The full InChI is InChI=1S/C37H41Cl2N5O6.ClH/c1-24-21-31(44(17-19-48-4)18-20-49-5)27-7-6-8-32(36(27)42-24)50-23-28-29(38)14-15-30(35(28)39)43(3)34(46)22-41-33(45)16-11-25-9-12-26(13-10-25)37(47)40-2;/h6-16,21H,17-20,22-23H2,1-5H3,(H,40,47)(H,41,45);1H/b16-11+;.

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

4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride has a molecular weight of 759.13 g/mol, XLogP of 6.10, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[3-[[4-[bis(2-methoxyethyl)amino]-2-methylquinolin-8-yl]oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 45261089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).