(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol

C23H39N5O6 — CID 121330425

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (PubChem CID 121330425) has the molecular formula C23H39N5O6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
• PubChem CID: 121330425
• Molecular Formula: C23H39N5O6
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.29
• IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
• SMILES: O=[N+]([O-])c1cc(CN2CCNCC2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C23H39N5O6/c29-16-20-22(31)23(32)21(30)15-27(20)10-4-2-1-3-7-25-18-6-5-17(13-19(18)28(33)34)14-26-11-8-24-9-12-26/h5-6,13,20-25,29-32H,1-4,7-12,14-16H2/t20-,21+,22-,23-/m1/s1
• InChIKey: WLABGJFFDKQENC-KAOXLYBCSA-N
• XLogP: -0.27
• TPSA: 154.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (CID 121330425) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is O=[N+]([O-])c1cc(CN2CCNCC2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.

What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?

The InChIKey is WLABGJFFDKQENC-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H39N5O6/c29-16-20-22(31)23(32)21(30)15-27(20)10-4-2-1-3-7-25-18-6-5-17(13-19(18)28(33)34)14-26-11-8-24-9-12-26/h5-6,13,20-25,29-32H,1-4,7-12,14-16H2/t20-,21+,22-,23-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol has a molecular weight of 481.59 g/mol, XLogP of -0.27, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 121330425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).