(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H29ClN6O3 — CID 11238293

About (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11238293) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 11238293
• Molecular Formula: C30H29ClN6O3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.20
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-15-25-23(14-26(28)36-29(38)8-6-12-37(2)3)30(21(16-32)18-34-25)35-22-9-10-27(24(31)13-22)40-19-20-7-5-11-33-17-20/h5-11,13-15,17-18H,4,12,19H2,1-3H3,(H,34,35)(H,36,38)/b8-6+
• InChIKey: NYRHVFBFQMTSLO-SOFGYWHQSA-N
• XLogP: 5.93
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11238293) is (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is NYRHVFBFQMTSLO-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-4-39-28-15-25-23(14-26(28)36-29(38)8-6-12-37(2)3)30(21(16-32)18-34-25)35-22-9-10-27(24(31)13-22)40-19-20-7-5-11-33-17-20/h5-11,13-15,17-18H,4,12,19H2,1-3H3,(H,34,35)(H,36,38)/b8-6+.

What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 557.05 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11238293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).