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

C21H36N4O6 — CID 121330422

IUPAC(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCN(C)Cc1ccc([N+](=O)[O-])c(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C21H36N4O6/c1-23(2)12-15-7-8-17(25(30)31)16(11-15)22-9-5-3-4-6-10-24-13-19(27)21(29)20(28)18(24)14-26/h7-8,11,18-22,26-29H,3-6,9-10,12-14H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyUHUASGJBCHGVHC-PLACYPQZSA-N
MW440.54 g/mol
LogP0.39
Rot. Bonds12

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

(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 121330422) has the molecular formula C21H36N4O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID121330422
Molecular FormulaC21H36N4O6
Molecular Weight440.54 g/mol
Exact Mass440.26
IUPAC Name(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCN(C)Cc1ccc([N+](=O)[O-])c(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C21H36N4O6/c1-23(2)12-15-7-8-17(25(30)31)16(11-15)22-9-5-3-4-6-10-24-13-19(27)21(29)20(28)18(24)14-26/h7-8,11,18-22,26-29H,3-6,9-10,12-14H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyUHUASGJBCHGVHC-PLACYPQZSA-N
XLogP0.39
TPSA142.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 50.39
H-Bond Donors ≤ 55
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-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 121330422) is (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CN(C)Cc1ccc([N+](=O)[O-])c(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is UHUASGJBCHGVHC-PLACYPQZSA-N. The full InChI is InChI=1S/C21H36N4O6/c1-23(2)12-15-7-8-17(25(30)31)16(11-15)22-9-5-3-4-6-10-24-13-19(27)21(29)20(28)18(24)14-26/h7-8,11,18-22,26-29H,3-6,9-10,12-14H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 440.54 g/mol, XLogP of 0.39, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 121330422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).