N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide

C28H22ClN5O3 — CID 134556449

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide (PubChem CID 134556449) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
• PubChem CID: 134556449
• Molecular Formula: C28H22ClN5O3
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
• InChI: InChI=1S/C28H22ClN5O3/c1-3-7-27(35)34-24-13-21-23(14-26(24)36-4-2)32-16-18(15-30)28(21)33-19-9-10-25(22(29)12-19)37-17-20-8-5-6-11-31-20/h5-14,16H,1,4,17H2,2H3,(H,32,33)(H,34,35)
• InChIKey: GRBXBRNTGMQSHI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	6.16
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 N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide (CID 134556449) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide.

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

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

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

The InChIKey is GRBXBRNTGMQSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-3-7-27(35)34-24-13-21-23(14-26(24)36-4-2)32-16-18(15-30)28(21)33-19-9-10-25(22(29)12-19)37-17-20-8-5-6-11-31-20/h5-14,16H,1,4,17H2,2H3,(H,32,33)(H,34,35).

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

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide has a molecular weight of 511.97 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide is sourced from PubChem (CID 134556449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).