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

C34H36Cl3N5O5 — CID 45264938

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

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride (PubChem CID 45264938) has the molecular formula C34H36Cl3N5O5 and a molecular weight of 701.05 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride
• PubChem CID: 45264938
• Molecular Formula: C34H36Cl3N5O5
• Molecular Weight: 701.05 g/mol
• Exact Mass: 699.18
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1OC.Cl
• InChI: InChI=1S/C34H35Cl2N5O5.ClH/c1-20-16-27(40(3)4)22-8-7-9-28(33(22)39-20)46-19-24-25(35)13-14-26(32(24)36)41(5)31(43)18-38-30(42)15-11-21-10-12-23(34(44)37-2)29(17-21)45-6;/h7-17H,18-19H2,1-6H3,(H,37,44)(H,38,42);1H/b15-11+
• InChIKey: LRXLXFMUANJYFT-KRWCAOSLSA-N
• XLogP: 6.08
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	6.08
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-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride (CID 45264938) is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride.

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

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1OC.Cl.

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

The InChIKey is LRXLXFMUANJYFT-KRWCAOSLSA-N. The full InChI is InChI=1S/C34H35Cl2N5O5.ClH/c1-20-16-27(40(3)4)22-8-7-9-28(33(22)39-20)46-19-24-25(35)13-14-26(32(24)36)41(5)31(43)18-38-30(42)15-11-21-10-12-23(34(44)37-2)29(17-21)45-6;/h7-17H,18-19H2,1-6H3,(H,37,44)(H,38,42);1H/b15-11+;.

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

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride has a molecular weight of 701.05 g/mol, XLogP of 6.08, 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-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 45264938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).