N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride

C39H39ClN4O4 — CID 45259996

IUPACN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(-c5ccccc5)cc(C)nc34)c2C)cc1.Cl
InChIInChI=1S/C39H38N4O4.ClH/c1-25-14-20-34(43(5)37(45)23-41-36(44)21-17-28-15-18-30(19-16-28)39(46)40-4)27(3)33(25)24-47-35-13-9-12-31-32(22-26(2)42-38(31)35)29-10-7-6-8-11-29;/h6-22H,23-24H2,1-5H3,(H,40,46)(H,41,44);1H/b21-17+;
InChIKeyABPNSOGFLXSOHW-DIRYEVLESA-N
MW663.22 g/mol
LogP6.98
Rot. Bonds10

About N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride

N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride (PubChem CID 45259996) has the molecular formula C39H39ClN4O4 and a molecular weight of 663.22 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
PubChem CID45259996
Molecular FormulaC39H39ClN4O4
Molecular Weight663.22 g/mol
Exact Mass662.27
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(-c5ccccc5)cc(C)nc34)c2C)cc1.Cl
InChIInChI=1S/C39H38N4O4.ClH/c1-25-14-20-34(43(5)37(45)23-41-36(44)21-17-28-15-18-30(19-16-28)39(46)40-4)27(3)33(25)24-47-35-13-9-12-31-32(22-26(2)42-38(31)35)29-10-7-6-8-11-29;/h6-22H,23-24H2,1-5H3,(H,40,46)(H,41,44);1H/b21-17+;
InChIKeyABPNSOGFLXSOHW-DIRYEVLESA-N
XLogP6.98
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride (CID 45259996) is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(-c5ccccc5)cc(C)nc34)c2C)cc1.Cl.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride?
The InChIKey is ABPNSOGFLXSOHW-DIRYEVLESA-N. The full InChI is InChI=1S/C39H38N4O4.ClH/c1-25-14-20-34(43(5)37(45)23-41-36(44)21-17-28-15-18-30(19-16-28)39(46)40-4)27(3)33(25)24-47-35-13-9-12-31-32(22-26(2)42-38(31)35)29-10-7-6-8-11-29;/h6-22H,23-24H2,1-5H3,(H,40,46)(H,41,44);1H/b21-17+;.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride?
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride has a molecular weight of 663.22 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride is sourced from PubChem (CID 45259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).