1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea

C34H36FN5O5 — CID 138961740

About 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea

1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea (PubChem CID 138961740) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
• PubChem CID: 138961740
• Molecular Formula: C34H36FN5O5
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.27
• IUPAC Name: 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
• SMILES: C=CCc1cccc(/C=N/N(C(N)=O)c2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c(OC)cc34)c(F)c2)c1O
• InChI: InChI=1S/C34H36FN5O5/c1-3-8-23-9-6-10-24(33(23)41)22-38-40(34(36)42)25-11-12-30(27(35)19-25)45-29-13-14-37-28-21-32(31(43-2)20-26(28)29)44-18-7-17-39-15-4-5-16-39/h3,6,9-14,19-22,41H,1,4-5,7-8,15-18H2,2H3,(H2,36,42)/b38-22+
• InChIKey: OIAHLJIVGDCRBP-NNLKUIAGSA-N
• XLogP: 6.39
• TPSA: 122.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?

The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea (CID 138961740) is 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea.

What is the SMILES notation for 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?

The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea is C=CCc1cccc(/C=N/N(C(N)=O)c2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c(OC)cc34)c(F)c2)c1O.

What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?

The InChIKey is OIAHLJIVGDCRBP-NNLKUIAGSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-3-8-23-9-6-10-24(33(23)41)22-38-40(34(36)42)25-11-12-30(27(35)19-25)45-29-13-14-37-28-21-32(31(43-2)20-26(28)29)44-18-7-17-39-15-4-5-16-39/h3,6,9-14,19-22,41H,1,4-5,7-8,15-18H2,2H3,(H2,36,42)/b38-22+.

What are the key properties of 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?

1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea has a molecular weight of 613.69 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea is sourced from PubChem (CID 138961740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).