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

C27H39FN4O3S — CID 20796221

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

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide (PubChem CID 20796221) has the molecular formula C27H39FN4O3S and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20796221
• Molecular Formula: C27H39FN4O3S
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCSC4CCCC4)CC3)c2c1
• InChI: InChI=1S/C27H39FN4O3S/c1-35-20-6-7-24-22(16-20)25(19(17-29)18-30-24)23(28)8-9-27(26(33)31-34)10-12-32(13-11-27)14-15-36-21-4-2-3-5-21/h6-7,16,18,21,23,34H,2-5,8-15,17,29H2,1H3,(H,31,33)/t23-/m1/s1
• InChIKey: AHDQAGDLIUHAPD-HSZRJFAPSA-N
• XLogP: 4.76
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.76
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-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide (CID 20796221) is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide.

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

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

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

The InChIKey is AHDQAGDLIUHAPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39FN4O3S/c1-35-20-6-7-24-22(16-20)25(19(17-29)18-30-24)23(28)8-9-27(26(33)31-34)10-12-32(13-11-27)14-15-36-21-4-2-3-5-21/h6-7,16,18,21,23,34H,2-5,8-15,17,29H2,1H3,(H,31,33)/t23-/m1/s1.

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

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20796221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).