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

C29H28ClN5O4 — CID 145220736

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

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide (PubChem CID 145220736) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
• PubChem CID: 145220736
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCOC
• InChI: InChI=1S/C29H28ClN5O4/c1-3-38-27-15-24-22(14-25(27)35-28(36)8-6-12-37-2)29(19(16-31)17-33-24)34-20-9-10-26(23(30)13-20)39-18-21-7-4-5-11-32-21/h4-5,7,9-11,13-15,17H,3,6,8,12,18H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: LBWANVYGDFHTRC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-4-methoxybutanamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide (CID 145220736) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide.

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

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCOC.

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

The InChIKey is LBWANVYGDFHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-3-38-27-15-24-22(14-25(27)35-28(36)8-6-12-37-2)29(19(16-31)17-33-24)34-20-9-10-26(23(30)13-20)39-18-21-7-4-5-11-32-21/h4-5,7,9-11,13-15,17H,3,6,8,12,18H2,1-2H3,(H,33,34)(H,35,36).

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

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide has a molecular weight of 546.03 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methoxybutanamide is sourced from PubChem (CID 145220736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).