(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H33N3O7 — CID 172824555

IUPAC(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(CCO)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H33N3O7/c24-10-7-14-5-6-15(16(11-14)23(29)30)21-8-3-1-2-4-9-22-12-18(26)20(28)19(27)17(22)13-25/h5-6,11,17-21,24-28H,1-4,7-10,12-13H2/t17-,18+,19-,20-/m1/s1
InChIKeyURKFELDUAGAJHM-IYWMVGAKSA-N
MW427.50 g/mol
LogP-0.14
Rot. Bonds12

About (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 172824555) has the molecular formula C20H33N3O7 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID172824555
Molecular FormulaC20H33N3O7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(CCO)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H33N3O7/c24-10-7-14-5-6-15(16(11-14)23(29)30)21-8-3-1-2-4-9-22-12-18(26)20(28)19(27)17(22)13-25/h5-6,11,17-21,24-28H,1-4,7-10,12-13H2/t17-,18+,19-,20-/m1/s1
InChIKeyURKFELDUAGAJHM-IYWMVGAKSA-N
XLogP-0.14
TPSA159.56 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 172824555) is (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is O=[N+]([O-])c1cc(CCO)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is URKFELDUAGAJHM-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H33N3O7/c24-10-7-14-5-6-15(16(11-14)23(29)30)21-8-3-1-2-4-9-22-12-18(26)20(28)19(27)17(22)13-25/h5-6,11,17-21,24-28H,1-4,7-10,12-13H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 427.50 g/mol, XLogP of -0.14, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 172824555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).