1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

C23H28N6O4 — CID 134131561

About 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (PubChem CID 134131561) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.

Molecular Properties

• Compound Name: 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
• PubChem CID: 134131561
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
• SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(O)c2)c2ncccc2c1
• InChI: InChI=1S/C23H28N6O4/c1-15(26-20-14-19(33-2)12-16-7-5-10-24-21(16)20)6-4-11-25-22(31)28-29-23(32)27-17-8-3-9-18(30)13-17/h3,5,7-10,12-15,26,30H,4,6,11H2,1-2H3,(H2,25,28,31)(H2,27,29,32)
• InChIKey: BYACXROQRDESQJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 136.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The IUPAC name of 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (CID 134131561) is 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.

What is the SMILES notation for 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The canonical SMILES for 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(O)c2)c2ncccc2c1.

What is the InChIKey of 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The InChIKey is BYACXROQRDESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-15(26-20-14-19(33-2)12-16-7-5-10-24-21(16)20)6-4-11-25-22(31)28-29-23(32)27-17-8-3-9-18(30)13-17/h3,5,7-10,12-15,26,30H,4,6,11H2,1-2H3,(H2,25,28,31)(H2,27,29,32).

What are the key properties of 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea has a molecular weight of 452.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is sourced from PubChem (CID 134131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).