4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide

C27H31Cl2N3O4S — CID 20797405

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797405) has the molecular formula C27H31Cl2N3O4S and a molecular weight of 564.54 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797405
• Molecular Formula: C27H31Cl2N3O4S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.14
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4ccc(Cl)cc4)CC3)c2c1
• InChI: InChI=1S/C27H31Cl2N3O4S/c1-36-19-4-7-23-21(16-19)25(22(29)17-30-23)24(33)8-9-27(26(34)31-35)10-12-32(13-11-27)14-15-37-20-5-2-18(28)3-6-20/h2-7,16-17,24,33,35H,8-15H2,1H3,(H,31,34)/t24-/m1/s1
• InChIKey: GHDMBXBQNIBYNE-XMMPIXPASA-N
• XLogP: 5.74
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide (CID 20797405) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4ccc(Cl)cc4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is GHDMBXBQNIBYNE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31Cl2N3O4S/c1-36-19-4-7-23-21(16-19)25(22(29)17-30-23)24(33)8-9-27(26(34)31-35)10-12-32(13-11-27)14-15-37-20-5-2-18(28)3-6-20/h2-7,16-17,24,33,35H,8-15H2,1H3,(H,31,34)/t24-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide?

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 564.54 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).