N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C29H36N4O4 — CID 139969168

About N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 139969168) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 139969168
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(C)C)CC[C@H]3CC(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H36N4O4/c1-19(2)16-33-13-12-22(15-28(34)32-36)27(17-33)31-29(35)21-8-10-24(11-9-21)37-18-23-14-20(3)30-26-7-5-4-6-25(23)26/h4-11,14,19,22,27,36H,12-13,15-18H2,1-3H3,(H,31,35)(H,32,34)/t22-,27+/m0/s1
• InChIKey: QPLIAEJMJJRVID-WXVAWEFUSA-N
• XLogP: 4.09
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 139969168) is N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(C)C)CC[C@H]3CC(=O)NO)cc2)c2ccccc2n1.

What is the InChIKey of N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is QPLIAEJMJJRVID-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-19(2)16-33-13-12-22(15-28(34)32-36)27(17-33)31-29(35)21-8-10-24(11-9-21)37-18-23-14-20(3)30-26-7-5-4-6-25(23)26/h4-11,14,19,22,27,36H,12-13,15-18H2,1-3H3,(H,31,35)(H,32,34)/t22-,27+/m0/s1.

What are the key properties of N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 504.63 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 139969168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).