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

C33H35ClN4O4 — CID 45260041

IUPACN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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(COc3cccc4ccc(C)nc34)c2C)cc1.Cl
InChIInChI=1S/C33H34N4O4.ClH/c1-21-9-17-28(23(3)27(21)20-41-29-8-6-7-25-14-10-22(2)36-32(25)29)37(5)31(39)19-35-30(38)18-13-24-11-15-26(16-12-24)33(40)34-4;/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38);1H/b18-13+;
InChIKeyZOSQYMGEJPOAKL-PUBYZPQMSA-N
MW587.12 g/mol
LogP5.31
Rot. Bonds9

About N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride (PubChem CID 45260041) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
PubChem CID45260041
Molecular FormulaC33H35ClN4O4
Molecular Weight587.12 g/mol
Exact Mass586.23
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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(COc3cccc4ccc(C)nc34)c2C)cc1.Cl
InChIInChI=1S/C33H34N4O4.ClH/c1-21-9-17-28(23(3)27(21)20-41-29-8-6-7-25-14-10-22(2)36-32(25)29)37(5)31(39)19-35-30(38)18-13-24-11-15-26(16-12-24)33(40)34-4;/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38);1H/b18-13+;
InChIKeyZOSQYMGEJPOAKL-PUBYZPQMSA-N
XLogP5.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 55.31
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-methylquinolin-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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride (CID 45260041) is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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-methylquinolin-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-methylquinolin-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(COc3cccc4ccc(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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride?
The InChIKey is ZOSQYMGEJPOAKL-PUBYZPQMSA-N. The full InChI is InChI=1S/C33H34N4O4.ClH/c1-21-9-17-28(23(3)27(21)20-41-29-8-6-7-25-14-10-22(2)36-32(25)29)37(5)31(39)19-35-30(38)18-13-24-11-15-26(16-12-24)33(40)34-4;/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38);1H/b18-13+;.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride has a molecular weight of 587.12 g/mol, XLogP of 5.31, 9 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-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride is sourced from PubChem (CID 45260041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).