1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea

C31H42N4O5 — CID 23022632

About 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea

1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea (PubChem CID 23022632) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
• PubChem CID: 23022632
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)c2cc1OCCCN1CCC(O)CC1
• InChI: InChI=1S/C31H42N4O5/c1-31(2,3)13-15-33-30(37)34-22-6-8-24(9-7-22)40-27-10-14-32-26-21-28(38-4)29(20-25(26)27)39-19-5-16-35-17-11-23(36)12-18-35/h6-10,14,20-21,23,36H,5,11-13,15-19H2,1-4H3,(H2,33,34,37)
• InChIKey: JPJGFVAKQHRRKN-UHFFFAOYSA-N
• XLogP: 5.82
• 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	550.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea (CID 23022632) is 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)c2cc1OCCCN1CCC(O)CC1.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea?

The InChIKey is JPJGFVAKQHRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-31(2,3)13-15-33-30(37)34-22-6-8-24(9-7-22)40-27-10-14-32-26-21-28(38-4)29(20-25(26)27)39-19-5-16-35-17-11-23(36)12-18-35/h6-10,14,20-21,23,36H,5,11-13,15-19H2,1-4H3,(H2,33,34,37).

What are the key properties of 1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea?

1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea has a molecular weight of 550.70 g/mol, XLogP of 5.82, 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-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 23022632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).