tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate

C30H36N4O6 — CID 10119986

About tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 10119986) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 10119986
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C3)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H36N4O6/c1-20-16-22(24-8-5-6-9-25(24)32-20)17-39-23-12-10-21(11-13-23)26(35)31-18-30(27(36)33-38)14-7-15-34(19-30)28(37)40-29(2,3)4/h5-6,8-13,16,38H,7,14-15,17-19H2,1-4H3,(H,31,35)(H,33,36)
• InChIKey: NQCXKWCMHRGRQN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.37
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 tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 10119986) is tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate is Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C3)cc2)c2ccccc2n1.

What is the InChIKey of tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is NQCXKWCMHRGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-20-16-22(24-8-5-6-9-25(24)32-20)17-39-23-12-10-21(11-13-23)26(35)31-18-30(27(36)33-38)14-7-15-34(19-30)28(37)40-29(2,3)4/h5-6,8-13,16,38H,7,14-15,17-19H2,1-4H3,(H,31,35)(H,33,36).

What are the key properties of tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(hydroxycarbamoyl)-3-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10119986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).