tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride

C25H38Cl2N8O6 — CID 159517024

About tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride

tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride (PubChem CID 159517024) has the molecular formula C25H38Cl2N8O6 and a molecular weight of 617.54 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
• PubChem CID: 159517024
• Molecular Formula: C25H38Cl2N8O6
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.23
• IUPAC Name: tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.Cl.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)nc1.[Cl-]
• InChI: InChI=1S/C15H22N4O4.C10H14N4O2.2ClH/c1-15(2,3)23-14(20)18-8-6-11(7-9-18)17-13-5-4-12(10-16-13)19(21)22;15-14(16)9-1-2-10(12-7-9)13-8-3-5-11-6-4-8;;/h4-5,10-11H,6-9H2,1-3H3,(H,16,17);1-2,7-8,11H,3-6H2,(H,12,13);2*1H
• InChIKey: VOQZILUMSDCUCU-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 182.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride?

The IUPAC name of tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride (CID 159517024) is tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride.

What is the SMILES notation for tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride?

The canonical SMILES for tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride is CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.Cl.O=[N+]([O-])c1ccc(NC2CC[NH2+]CC2)nc1.[Cl-].

What is the InChIKey of tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride?

The InChIKey is VOQZILUMSDCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.C10H14N4O2.2ClH/c1-15(2,3)23-14(20)18-8-6-11(7-9-18)17-13-5-4-12(10-16-13)19(21)22;15-14(16)9-1-2-10(12-7-9)13-8-3-5-11-6-4-8;;/h4-5,10-11H,6-9H2,1-3H3,(H,16,17);1-2,7-8,11H,3-6H2,(H,12,13);2*1H.

What are the key properties of tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride?

tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride has a molecular weight of 617.54 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride is sourced from PubChem (CID 159517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).