N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide

C34H38FN5O5 — CID 90646072

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 90646072) has the molecular formula C34H38FN5O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 90646072
• Molecular Formula: C34H38FN5O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.29
• IUPAC Name: N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(N(C)C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H38FN5O5/c1-39(2)26-8-5-24(6-9-26)23-37-38-34(41)20-25-7-10-31(28(35)19-25)45-30-11-12-36-29-22-33(32(42-3)21-27(29)30)44-16-4-13-40-14-17-43-18-15-40/h5-12,19,21-23H,4,13-18,20H2,1-3H3,(H,38,41)/b37-23+
• InChIKey: YLEXTSQAZFWJDF-GUBAARJWSA-N
• XLogP: 5.03
• TPSA: 97.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide (CID 90646072) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide is COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(N(C)C)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is YLEXTSQAZFWJDF-GUBAARJWSA-N. The full InChI is InChI=1S/C34H38FN5O5/c1-39(2)26-8-5-24(6-9-26)23-37-38-34(41)20-25-7-10-31(28(35)19-25)45-30-11-12-36-29-22-33(32(42-3)21-27(29)30)44-16-4-13-40-14-17-43-18-15-40/h5-12,19,21-23H,4,13-18,20H2,1-3H3,(H,38,41)/b37-23+.

What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide?

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 615.71 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 90646072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).