(E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H32N8O3 — CID 162479812

About (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 162479812) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 162479812
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H32N8O3/c1-5-41-28-16-25-24(15-26(28)38-30(40)7-6-12-39(3)4)31(21(17-32)18-35-25)37-22-8-9-27(20(2)13-22)42-23-10-11-34-29(14-23)36-19-33/h6-11,13-16,18-19H,5,12H2,1-4H3,(H,35,37)(H,38,40)(H2,33,34,36)/b7-6+
• InChIKey: JWRDQTZRQROLSK-VOTSOKGWSA-N
• XLogP: 5.42
• TPSA: 150.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 162479812) is (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is JWRDQTZRQROLSK-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-5-41-28-16-25-24(15-26(28)38-30(40)7-6-12-39(3)4)31(21(17-32)18-35-25)37-22-8-9-27(20(2)13-22)42-23-10-11-34-29(14-23)36-19-33/h6-11,13-16,18-19H,5,12H2,1-4H3,(H,35,37)(H,38,40)(H2,33,34,36)/b7-6+.

What are the key properties of (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 564.65 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 162479812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).