(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride

C34H37Cl2N5O4 — CID 45261992

IUPAC(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl
InChIInChI=1S/C34H35N5O4.2ClH/c1-22-10-15-28(24(3)27(22)21-43-29-8-5-7-26-14-11-23(2)37-34(26)29)38(4)33(42)20-36-31(40)17-13-25-12-16-30(35-19-25)39-18-6-9-32(39)41;;/h5,7-8,10-17,19H,6,9,18,20-21H2,1-4H3,(H,36,40);2*1H/b17-13+;;
InChIKeyWNNYHMFNAKMTJT-ZEIDDFDZSA-N
MW650.61 g/mol
LogP5.90
Rot. Bonds9

About (E)-3-[6-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride (PubChem CID 45261992) has the molecular formula C34H37Cl2N5O4 and a molecular weight of 650.61 g/mol. Its IUPAC name is (E)-3-[6-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
PubChem CID45261992
Molecular FormulaC34H37Cl2N5O4
Molecular Weight650.61 g/mol
Exact Mass649.22
IUPAC Name(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl
InChIInChI=1S/C34H35N5O4.2ClH/c1-22-10-15-28(24(3)27(22)21-43-29-8-5-7-26-14-11-23(2)37-34(26)29)38(4)33(42)20-36-31(40)17-13-25-12-16-30(35-19-25)39-18-6-9-32(39)41;;/h5,7-8,10-17,19H,6,9,18,20-21H2,1-4H3,(H,36,40);2*1H/b17-13+;;
InChIKeyWNNYHMFNAKMTJT-ZEIDDFDZSA-N
XLogP5.90
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
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 (E)-3-[6-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride (CID 45261992) is (E)-3-[6-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride is Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl.
What is the InChIKey of (E)-3-[6-(2-oxopyrrolidin-1-yl)-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 WNNYHMFNAKMTJT-ZEIDDFDZSA-N. The full InChI is InChI=1S/C34H35N5O4.2ClH/c1-22-10-15-28(24(3)27(22)21-43-29-8-5-7-26-14-11-23(2)37-34(26)29)38(4)33(42)20-36-31(40)17-13-25-12-16-30(35-19-25)39-18-6-9-32(39)41;;/h5,7-8,10-17,19H,6,9,18,20-21H2,1-4H3,(H,36,40);2*1H/b17-13+;;.
What are the key properties of (E)-3-[6-(2-oxopyrrolidin-1-yl)-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-(2-oxopyrrolidin-1-yl)-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 650.61 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-oxopyrrolidin-1-yl)-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 45261992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).