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

C32H29N5O5 — CID 87976925

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

(3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide (PubChem CID 87976925) has the molecular formula C32H29N5O5 and a molecular weight of 563.61 g/mol. Its IUPAC name is (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide
• PubChem CID: 87976925
• Molecular Formula: C32H29N5O5
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.22
• IUPAC Name: (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide
• SMILES: Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccc(C#N)cc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C32H29N5O5/c1-20-16-23(26-4-2-3-5-29(26)34-20)19-42-25-12-10-24(11-13-25)35-30(38)27-14-15-37(18-28(27)31(39)36-41)32(40)22-8-6-21(17-33)7-9-22/h2-13,16,27-28,41H,14-15,18-19H2,1H3,(H,35,38)(H,36,39)/t27-,28-/m0/s1
• InChIKey: RVYAEMLWCZKBMK-NSOVKSMOSA-N
• XLogP: 4.22
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.22
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 (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide?

The IUPAC name of (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide (CID 87976925) is (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide.

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

The canonical SMILES for (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccc(C#N)cc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.

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

The InChIKey is RVYAEMLWCZKBMK-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H29N5O5/c1-20-16-23(26-4-2-3-5-29(26)34-20)19-42-25-12-10-24(11-13-25)35-30(38)27-14-15-37(18-28(27)31(39)36-41)32(40)22-8-6-21(17-33)7-9-22/h2-13,16,27-28,41H,14-15,18-19H2,1H3,(H,35,38)(H,36,39)/t27-,28-/m0/s1.

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

(3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide has a molecular weight of 563.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-(4-cyanobenzoyl)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide is sourced from PubChem (CID 87976925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).