(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

C28H32N4O4 — CID 177179212

About (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179212) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 177179212
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OC)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C28H32N4O4/c1-7-22-21(17-29)28(36-19-11-12-25(34-6)18(3)14-19)20-15-24(26(35-8-2)16-23(20)30-22)31-27(33)10-9-13-32(4)5/h9-12,14-16H,7-8,13H2,1-6H3,(H,31,33)/b10-9+
• InChIKey: HKRFVGXAOZZBHB-MDZDMXLPSA-N
• XLogP: 5.23
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179212) is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OC)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is HKRFVGXAOZZBHB-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-7-22-21(17-29)28(36-19-11-12-25(34-6)18(3)14-19)20-15-24(26(35-8-2)16-23(20)30-22)31-27(33)10-9-13-32(4)5/h9-12,14-16H,7-8,13H2,1-6H3,(H,31,33)/b10-9+.

What are the key properties of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 488.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).