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

C35H37ClN4O4 — CID 45265043

IUPAC(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.Cl
InChIInChI=1S/C35H36N4O4.ClH/c1-23-10-18-30(25(3)29(23)22-43-31-8-5-7-27-15-11-24(2)37-35(27)31)38(4)34(42)21-36-32(40)19-14-26-12-16-28(17-13-26)39-20-6-9-33(39)41;/h5,7-8,10-19H,6,9,20-22H2,1-4H3,(H,36,40);1H/b19-14+;
InChIKeySVOXNKJRAZGOFG-UGAWPWHASA-N
MW613.16 g/mol
LogP6.08
Rot. Bonds9

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

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride (PubChem CID 45265043) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride
PubChem CID45265043
Molecular FormulaC35H37ClN4O4
Molecular Weight613.16 g/mol
Exact Mass612.25
IUPAC Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.Cl
InChIInChI=1S/C35H36N4O4.ClH/c1-23-10-18-30(25(3)29(23)22-43-31-8-5-7-27-15-11-24(2)37-35(27)31)38(4)34(42)21-36-32(40)19-14-26-12-16-28(17-13-26)39-20-6-9-33(39)41;/h5,7-8,10-19H,6,9,20-22H2,1-4H3,(H,36,40);1H/b19-14+;
InChIKeySVOXNKJRAZGOFG-UGAWPWHASA-N
XLogP6.08
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride (CID 45265043) is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride is Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.Cl.
What is the InChIKey of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride?
The InChIKey is SVOXNKJRAZGOFG-UGAWPWHASA-N. The full InChI is InChI=1S/C35H36N4O4.ClH/c1-23-10-18-30(25(3)29(23)22-43-31-8-5-7-27-15-11-24(2)37-35(27)31)38(4)34(42)21-36-32(40)19-14-26-12-16-28(17-13-26)39-20-6-9-33(39)41;/h5,7-8,10-19H,6,9,20-22H2,1-4H3,(H,36,40);1H/b19-14+;.
What are the key properties of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride?
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride has a molecular weight of 613.16 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 45265043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).