(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide

C28H30N6O6S — CID 20760308

About (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide

(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide (PubChem CID 20760308) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide
• PubChem CID: 20760308
• Molecular Formula: C28H30N6O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide
• SMILES: Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C28H30N6O6S/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-/m0/s1
• InChIKey: BPBXDIWULCWTST-ZEQRLZLVSA-N
• XLogP: 2.63
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide?

The IUPAC name of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide (CID 20760308) is (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide.

What is the SMILES notation for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide?

The canonical SMILES for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.

What is the InChIKey of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide?

The InChIKey is BPBXDIWULCWTST-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-/m0/s1.

What are the key properties of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide?

(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide has a molecular weight of 578.65 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide is sourced from PubChem (CID 20760308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).