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

C35H36FN5O5 — CID 154379885

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

[[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea (PubChem CID 154379885) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea
• PubChem CID: 154379885
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea
• SMILES: COc1cc2c(Oc3ccc(C4(C=NNC(N)=O)c5ccccc5C=CC4O)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C35H36FN5O5/c1-44-31-20-25-28(21-32(31)45-18-6-17-41-15-4-5-16-41)38-14-13-29(25)46-30-11-10-24(19-27(30)36)35(22-39-40-34(37)43)26-8-3-2-7-23(26)9-12-33(35)42/h2-3,7-14,19-22,33,42H,4-6,15-18H2,1H3,(H3,37,40,43)
• InChIKey: DSEOHHOCWHDWEC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 131.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea?

The IUPAC name of [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea (CID 154379885) is [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea.

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

The canonical SMILES for [[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea is COc1cc2c(Oc3ccc(C4(C=NNC(N)=O)c5ccccc5C=CC4O)cc3F)ccnc2cc1OCCCN1CCCC1.

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

The InChIKey is DSEOHHOCWHDWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-44-31-20-25-28(21-32(31)45-18-6-17-41-15-4-5-16-41)38-14-13-29(25)46-30-11-10-24(19-27(30)36)35(22-39-40-34(37)43)26-8-3-2-7-23(26)9-12-33(35)42/h2-3,7-14,19-22,33,42H,4-6,15-18H2,1H3,(H3,37,40,43).

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

[[1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea has a molecular weight of 625.70 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 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]-2-hydroxy-2H-naphthalen-1-yl]methylideneamino]urea is sourced from PubChem (CID 154379885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).