(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

C35H36N4O4 — CID 10674687

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

(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 (PubChem CID 10674687) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 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.

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
• PubChem CID: 10674687
• Molecular Formula: C35H36N4O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.27
• 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
• SMILES: Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1
• InChI: InChI=1S/C35H36N4O4/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)/b19-14+
• InChIKey: FIEQAXDVHHHMAH-XMHGGMMESA-N
• XLogP: 5.66
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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?

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 (CID 10674687) 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.

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?

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 is Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.

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?

The InChIKey is FIEQAXDVHHHMAH-XMHGGMMESA-N. The full InChI is InChI=1S/C35H36N4O4/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)/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?

(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 has a molecular weight of 576.70 g/mol, XLogP of 5.66, 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 is sourced from PubChem (CID 10674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).