N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride

C32H35Cl2N5O4 — CID 45265105

IUPACN-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIInChI=1S/C32H33N5O4.2ClH/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-24-13-10-21(2)36-31(24)28)37(5)30(39)18-35-29(38)16-12-23-11-14-26(34-17-23)32(40)33-4;;/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38);2*1H/b16-12+;;
InChIKeyHCZAPOKHEXUJRD-LPMXOWGUSA-N
MW624.57 g/mol
LogP5.13
Rot. Bonds9

About N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride

N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 45265105) has the molecular formula C32H35Cl2N5O4 and a molecular weight of 624.57 g/mol. Its IUPAC name is N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride
PubChem CID45265105
Molecular FormulaC32H35Cl2N5O4
Molecular Weight624.57 g/mol
Exact Mass623.21
IUPAC NameN-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIInChI=1S/C32H33N5O4.2ClH/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-24-13-10-21(2)36-31(24)28)37(5)30(39)18-35-29(38)16-12-23-11-14-26(34-17-23)32(40)33-4;;/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38);2*1H/b16-12+;;
InChIKeyHCZAPOKHEXUJRD-LPMXOWGUSA-N
XLogP5.13
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride (CID 45265105) is N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl.
What is the InChIKey of N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride?
The InChIKey is HCZAPOKHEXUJRD-LPMXOWGUSA-N. The full InChI is InChI=1S/C32H33N5O4.2ClH/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-24-13-10-21(2)36-31(24)28)37(5)30(39)18-35-29(38)16-12-23-11-14-26(34-17-23)32(40)33-4;;/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38);2*1H/b16-12+;;.
What are the key properties of N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride?
N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride has a molecular weight of 624.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 45265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).