(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol

C21H31N5O6 — CID 121330397

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(-n2cccn2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C21H31N5O6/c27-14-18-20(29)21(30)19(28)13-24(18)10-4-2-1-3-8-22-16-7-6-15(12-17(16)26(31)32)25-11-5-9-23-25/h5-7,9,11-12,18-22,27-30H,1-4,8,10,13-14H2/t18-,19+,20-,21-/m1/s1
InChIKeyZAFQTKGYXVCRST-PLACYPQZSA-N
MW449.51 g/mol
LogP0.51
Rot. Bonds11

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol (PubChem CID 121330397) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
PubChem CID121330397
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(-n2cccn2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C21H31N5O6/c27-14-18-20(29)21(30)19(28)13-24(18)10-4-2-1-3-8-22-16-7-6-15(12-17(16)26(31)32)25-11-5-9-23-25/h5-7,9,11-12,18-22,27-30H,1-4,8,10,13-14H2/t18-,19+,20-,21-/m1/s1
InChIKeyZAFQTKGYXVCRST-PLACYPQZSA-N
XLogP0.51
TPSA157.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330460
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(2R,3R,4R,5S)-1-[6-[5-(1,3-dihydro-1,2,4-triazol-2-yl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330465
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420
(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330422
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
CID 176786826
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-imidazol-1-ylanilino)hexyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-methyl-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-methyl-4-(tetrazol-1-yl)anilino]hexyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-methyl-4-(1,2,4-triazol-1-yl)anilino]hexyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[4-(1,2,4-triazol-4-yl)anilino]hexyl]piperidine-3,4,5-triol
CID 159313163
(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172812731
1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895779
(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 158042559

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol (CID 121330397) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol is O=[N+]([O-])c1cc(-n2cccn2)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-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol?
The InChIKey is ZAFQTKGYXVCRST-PLACYPQZSA-N. The full InChI is InChI=1S/C21H31N5O6/c27-14-18-20(29)21(30)19(28)13-24(18)10-4-2-1-3-8-22-16-7-6-15(12-17(16)26(31)32)25-11-5-9-23-25/h5-7,9,11-12,18-22,27-30H,1-4,8,10,13-14H2/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol has a molecular weight of 449.51 g/mol, XLogP of 0.51, 11 rotatable bonds, 5 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-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 121330397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).