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

C18H28N6O6 — CID 23582363

IUPAC(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1
InChIKeyWSZFAXCTHDAHNX-XMTFNYHQSA-N
MW424.46 g/mol
LogP1.27
Rot. Bonds11

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

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 23582363) has the molecular formula C18H28N6O6 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID23582363
Molecular FormulaC18H28N6O6
Molecular Weight424.46 g/mol
Exact Mass424.21
IUPAC Name(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1
InChIKeyWSZFAXCTHDAHNX-XMTFNYHQSA-N
XLogP1.27
TPSA188.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 158042559
(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 176786820
(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-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895616
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-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330397
(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)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330460

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 23582363) is (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is WSZFAXCTHDAHNX-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H28N6O6/c19-22-21-12-5-6-13(14(9-12)24(29)30)20-7-3-1-2-4-8-23-10-16(26)18(28)17(27)15(23)11-25/h5-6,9,15-18,20,25-28H,1-4,7-8,10-11H2/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 424.46 g/mol, XLogP of 1.27, 11 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-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 23582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).