4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide

C28H34F2N4O5 — CID 20797266

About 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797266) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797266
• Molecular Formula: C28H34F2N4O5
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H34F2N4O5/c1-38-21-2-3-24-23(15-21)26(18(16-31)17-32-24)25(35)4-5-28(27(36)33-37)6-8-34(9-7-28)10-11-39-22-13-19(29)12-20(30)14-22/h2-3,12-15,17,25,35,37H,4-11,16,31H2,1H3,(H,33,36)/t25-/m1/s1
• InChIKey: DZSMDPUYNJDRKD-RUZDIDTESA-N
• XLogP: 3.46
• TPSA: 130.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide (CID 20797266) is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(CN)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is DZSMDPUYNJDRKD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-38-21-2-3-24-23(15-21)26(18(16-31)17-32-24)25(35)4-5-28(27(36)33-37)6-8-34(9-7-28)10-11-39-22-13-19(29)12-20(30)14-22/h2-3,12-15,17,25,35,37H,4-11,16,31H2,1H3,(H,33,36)/t25-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide?

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).