1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide

C28H42N4O4S — CID 20797781

About 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide

1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797781) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797781
• Molecular Formula: C28H42N4O4S
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)NO)CCN(CCSC4CCCC4)CC3)c2c1
• InChI: InChI=1S/C28H42N4O4S/c1-31(2)24-19-29-23-9-8-20(36-3)18-22(23)26(24)25(33)10-11-28(27(34)30-35)12-14-32(15-13-28)16-17-37-21-6-4-5-7-21/h8-9,18-19,21,25,33,35H,4-7,10-17H2,1-3H3,(H,30,34)/t25-/m1/s1
• InChIKey: GFYCVJZABCWEPY-RUZDIDTESA-N
• XLogP: 4.39
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide (CID 20797781) is 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide.

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

The canonical SMILES for 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)NO)CCN(CCSC4CCCC4)CC3)c2c1.

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

The InChIKey is GFYCVJZABCWEPY-RUZDIDTESA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-31(2)24-19-29-23-9-8-20(36-3)18-22(23)26(24)25(33)10-11-28(27(34)30-35)12-14-32(15-13-28)16-17-37-21-6-4-5-7-21/h8-9,18-19,21,25,33,35H,4-7,10-17H2,1-3H3,(H,30,34)/t25-/m1/s1.

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

1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 530.74 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).