1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea

C30H40N4O5 — CID 23022811

About 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea

1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea (PubChem CID 23022811) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
• PubChem CID: 23022811
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCN1CCC(O)CC1
• InChI: InChI=1S/C30H40N4O5/c1-30(2,3)12-14-32-29(36)33-21-5-7-23(8-6-21)39-26-9-13-31-25-20-28(27(37-4)19-24(25)26)38-18-17-34-15-10-22(35)11-16-34/h5-9,13,19-20,22,35H,10-12,14-18H2,1-4H3,(H2,32,33,36)
• InChIKey: QLLXAPOWRYTSBQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea (CID 23022811) is 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCN1CCC(O)CC1.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?

The InChIKey is QLLXAPOWRYTSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-30(2,3)12-14-32-29(36)33-21-5-7-23(8-6-21)39-26-9-13-31-25-20-28(27(37-4)19-24(25)26)38-18-17-34-15-10-22(35)11-16-34/h5-9,13,19-20,22,35H,10-12,14-18H2,1-4H3,(H2,32,33,36).

What are the key properties of 1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?

1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea has a molecular weight of 536.67 g/mol, XLogP of 5.43, 10 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-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 23022811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).