(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide

C33H34N4O4 — CID 90944491

About (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide (PubChem CID 90944491) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide
• PubChem CID: 90944491
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC=Cc4ccccc4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C33H34N4O4/c1-23-20-26(28-11-5-6-12-30(28)34-23)22-41-27-15-13-25(14-16-27)32(38)35-31-21-37(19-17-29(31)33(39)36-40)18-7-10-24-8-3-2-4-9-24/h2-16,20,29,31,40H,17-19,21-22H2,1H3,(H,35,38)(H,36,39)/t29-,31+/m0/s1
• InChIKey: ZMDYCXZRZBEJRK-IGYGKHONSA-N
• XLogP: 4.76
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.76
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 (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide?

The IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide (CID 90944491) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide?

The canonical SMILES for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC=Cc4ccccc4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.

What is the InChIKey of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide?

The InChIKey is ZMDYCXZRZBEJRK-IGYGKHONSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-23-20-26(28-11-5-6-12-30(28)34-23)22-41-27-15-13-25(14-16-27)32(38)35-31-21-37(19-17-29(31)33(39)36-40)18-7-10-24-8-3-2-4-9-24/h2-16,20,29,31,40H,17-19,21-22H2,1H3,(H,35,38)(H,36,39)/t29-,31+/m0/s1.

What are the key properties of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide?

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide is sourced from PubChem (CID 90944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).