1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea

C30H39FN4O5 — CID 69060807

About 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea

1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea (PubChem CID 69060807) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea
• PubChem CID: 69060807
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea
• SMILES: CC(C)(C)CCNC(=O)Nc1ccc(Oc2ccnc3cc(OCOCCN4CCC(O)CC4)ccc23)c(F)c1
• InChI: InChI=1S/C30H39FN4O5/c1-30(2,3)11-13-33-29(37)34-21-4-7-28(25(31)18-21)40-27-8-12-32-26-19-23(5-6-24(26)27)39-20-38-17-16-35-14-9-22(36)10-15-35/h4-8,12,18-19,22,36H,9-11,13-17,20H2,1-3H3,(H2,33,34,37)
• InChIKey: NZZCCMKGTDNSOQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea (CID 69060807) is 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea is CC(C)(C)CCNC(=O)Nc1ccc(Oc2ccnc3cc(OCOCCN4CCC(O)CC4)ccc23)c(F)c1.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea?

The InChIKey is NZZCCMKGTDNSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-30(2,3)11-13-33-29(37)34-21-4-7-28(25(31)18-21)40-27-8-12-32-26-19-23(5-6-24(26)27)39-20-38-17-16-35-14-9-22(36)10-15-35/h4-8,12,18-19,22,36H,9-11,13-17,20H2,1-3H3,(H2,33,34,37).

What are the key properties of 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea?

1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea has a molecular weight of 554.66 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 69060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).