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

C31H41ClN4O5 — CID 23022831

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

1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 23022831) has the molecular formula C31H41ClN4O5 and a molecular weight of 585.15 g/mol. Its IUPAC name is 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• PubChem CID: 23022831
• Molecular Formula: C31H41ClN4O5
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.28
• IUPAC Name: 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3Cl)ccnc2cc1OCCCN1CCC(O)CC1
• InChI: InChI=1S/C31H41ClN4O5/c1-31(2,3)11-13-34-30(38)35-21-6-7-27(24(32)18-21)41-26-8-12-33-25-20-29(28(39-4)19-23(25)26)40-17-5-14-36-15-9-22(37)10-16-36/h6-8,12,18-20,22,37H,5,9-11,13-17H2,1-4H3,(H2,34,35,38)
• InChIKey: ZYHDYFZLFCQWQS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.47
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-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The IUPAC name of 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (CID 23022831) is 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

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

The canonical SMILES for 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3Cl)ccnc2cc1OCCCN1CCC(O)CC1.

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

The InChIKey is ZYHDYFZLFCQWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O5/c1-31(2,3)11-13-34-30(38)35-21-6-7-27(24(32)18-21)41-26-8-12-33-25-20-29(28(39-4)19-23(25)26)40-17-5-14-36-15-9-22(37)10-16-36/h6-8,12,18-20,22,37H,5,9-11,13-17H2,1-4H3,(H2,34,35,38).

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

1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 585.15 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 23022831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).