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

C29H26ClN5O3 — CID 118927925

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide (PubChem CID 118927925) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
• PubChem CID: 118927925
• Molecular Formula: C29H26ClN5O3
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.17
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
• SMILES: CC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
• InChI: InChI=1S/C29H26ClN5O3/c1-3-5-9-28(36)35-25-14-22-24(15-27(25)37-4-2)33-17-19(16-31)29(22)34-20-10-11-26(23(30)13-20)38-18-21-8-6-7-12-32-21/h5-15,17H,3-4,18H2,1-2H3,(H,33,34)(H,35,36)/b9-5+
• InChIKey: UEKUOGWYWUGYRK-WEVVVXLNSA-N
• XLogP: 6.78
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide (CID 118927925) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide.

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

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide is CC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.

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

The InChIKey is UEKUOGWYWUGYRK-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-3-5-9-28(36)35-25-14-22-24(15-27(25)37-4-2)33-17-19(16-31)29(22)34-20-10-11-26(23(30)13-20)38-18-21-8-6-7-12-32-21/h5-15,17H,3-4,18H2,1-2H3,(H,33,34)(H,35,36)/b9-5+.

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide has a molecular weight of 528.01 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide is sourced from PubChem (CID 118927925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).