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

C30H35N5O6 — CID 139969103

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

N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 139969103) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 139969103
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)N4CCOCC4)CC[C@H]3CC(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H35N5O6/c1-20-16-23(25-4-2-3-5-26(25)31-20)19-41-24-8-6-21(7-9-24)29(37)32-27-18-35(11-10-22(27)17-28(36)33-39)30(38)34-12-14-40-15-13-34/h2-9,16,22,27,39H,10-15,17-19H2,1H3,(H,32,37)(H,33,36)/t22-,27+/m0/s1
• InChIKey: DVYVXTLOFQRVDT-WXVAWEFUSA-N
• XLogP: 2.89
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.89
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 N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 139969103) is N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)N4CCOCC4)CC[C@H]3CC(=O)NO)cc2)c2ccccc2n1.

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

The InChIKey is DVYVXTLOFQRVDT-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-20-16-23(25-4-2-3-5-26(25)31-20)19-41-24-8-6-21(7-9-24)29(37)32-27-18-35(11-10-22(27)17-28(36)33-39)30(38)34-12-14-40-15-13-34/h2-9,16,22,27,39H,10-15,17-19H2,1H3,(H,32,37)(H,33,36)/t22-,27+/m0/s1.

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

N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 561.64 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 139969103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).