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

C30H36N4O5 — CID 139969105

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

N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 139969105) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 139969105
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)C(C)(C)C)CC[C@H]3CC(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H36N4O5/c1-19-15-22(24-7-5-6-8-25(24)31-19)18-39-23-11-9-20(10-12-23)28(36)32-26-17-34(29(37)30(2,3)4)14-13-21(26)16-27(35)33-38/h5-12,15,21,26,38H,13-14,16-18H2,1-4H3,(H,32,36)(H,33,35)/t21-,26-/m0/s1
• InChIKey: GGDJFRKWMMUOMS-LVXARBLLSA-N
• XLogP: 4.01
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.01
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-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 139969105) is N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

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

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

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

The InChIKey is GGDJFRKWMMUOMS-LVXARBLLSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-19-15-22(24-7-5-6-8-25(24)31-19)18-39-23-11-9-20(10-12-23)28(36)32-26-17-34(29(37)30(2,3)4)14-13-21(26)16-27(35)33-38/h5-12,15,21,26,38H,13-14,16-18H2,1-4H3,(H,32,36)(H,33,35)/t21-,26-/m0/s1.

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

N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 532.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 139969105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).