(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride

C32H35Cl2N5O4 — CID 45262037

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIInChI=1S/C32H33N5O4.2ClH/c1-20-9-14-27(22(3)26(20)19-41-28-8-6-7-25-13-10-21(2)35-32(25)28)37(5)31(40)18-34-30(39)16-12-24-11-15-29(33-17-24)36-23(4)38;;/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38);2*1H/b16-12+;;
InChIKeyHIEUPZYPDIPDNU-LPMXOWGUSA-N
MW624.57 g/mol
LogP5.73
Rot. Bonds9

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride (PubChem CID 45262037) has the molecular formula C32H35Cl2N5O4 and a molecular weight of 624.57 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
PubChem CID45262037
Molecular FormulaC32H35Cl2N5O4
Molecular Weight624.57 g/mol
Exact Mass623.21
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIInChI=1S/C32H33N5O4.2ClH/c1-20-9-14-27(22(3)26(20)19-41-28-8-6-7-25-13-10-21(2)35-32(25)28)37(5)31(40)18-34-30(39)16-12-24-11-15-29(33-17-24)36-23(4)38;;/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38);2*1H/b16-12+;;
InChIKeyHIEUPZYPDIPDNU-LPMXOWGUSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride (CID 45262037) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride?
The InChIKey is HIEUPZYPDIPDNU-LPMXOWGUSA-N. The full InChI is InChI=1S/C32H33N5O4.2ClH/c1-20-9-14-27(22(3)26(20)19-41-28-8-6-7-25-13-10-21(2)35-32(25)28)37(5)31(40)18-34-30(39)16-12-24-11-15-29(33-17-24)36-23(4)38;;/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38);2*1H/b16-12+;;.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride has a molecular weight of 624.57 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 45262037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).