(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H36ClN7O3 — CID 177179443

About (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179443) has the molecular formula C31H36ClN7O3 and a molecular weight of 590.13 g/mol. Its IUPAC name is (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 177179443
• Molecular Formula: C31H36ClN7O3
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.26
• IUPAC Name: (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3ccc(OCC(/C=N/C)=C/N)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H36ClN7O3/c1-6-25-23(17-34)31(36-21-10-11-28(24(32)13-21)42-19-20(16-33)18-35-3)22-14-27(29(41-7-2)15-26(22)37-25)38-30(40)9-8-12-39(4)5/h8-11,13-16,18H,6-7,12,19,33H2,1-5H3,(H,36,37)(H,38,40)/b9-8+,20-16+,35-18+
• InChIKey: PMQIWLDKMHWVND-LLJWYEMGSA-N
• XLogP: 5.44
• TPSA: 137.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179443) is (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc(OCC(/C=N/C)=C/N)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is PMQIWLDKMHWVND-LLJWYEMGSA-N. The full InChI is InChI=1S/C31H36ClN7O3/c1-6-25-23(17-34)31(36-21-10-11-28(24(32)13-21)42-19-20(16-33)18-35-3)22-14-27(29(41-7-2)15-26(22)37-25)38-30(40)9-8-12-39(4)5/h8-11,13-16,18H,6-7,12,19,33H2,1-5H3,(H,36,37)(H,38,40)/b9-8+,20-16+,35-18+.

What are the key properties of (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 590.13 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).