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

C23H32N4O6 — CID 121330460

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(-c2cccnc2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)11-4-2-1-3-10-25-18-8-7-16(12-19(18)27(32)33)17-6-5-9-24-13-17/h5-9,12-13,20-23,25,28-31H,1-4,10-11,14-15H2/t20-,21+,22-,23-/m1/s1
InChIKeyLKYUPCDWTWWWKO-KAOXLYBCSA-N
MW460.53 g/mol
LogP1.39
Rot. Bonds11

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol (PubChem CID 121330460) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
PubChem CID121330460
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(-c2cccnc2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)11-4-2-1-3-10-25-18-8-7-16(12-19(18)27(32)33)17-6-5-9-24-13-17/h5-9,12-13,20-23,25,28-31H,1-4,10-11,14-15H2/t20-,21+,22-,23-/m1/s1
InChIKeyLKYUPCDWTWWWKO-KAOXLYBCSA-N
XLogP1.39
TPSA152.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.39
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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Related Compounds

(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)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(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)-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-[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)-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)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
(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
6-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]hexan-1-amine;N-[6-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]hexyl]-2-nitro-4-pyridin-2-ylaniline;N-[6-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]hexyl]-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromopyridine;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-2-ylanilino)hexyl]piperidine-3,4,5-triol;methane
CID 162167657
1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895779

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol (CID 121330460) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol is O=[N+]([O-])c1cc(-c2cccnc2)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-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol?
The InChIKey is LKYUPCDWTWWWKO-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)11-4-2-1-3-10-25-18-8-7-16(12-19(18)27(32)33)17-6-5-9-24-13-17/h5-9,12-13,20-23,25,28-31H,1-4,10-11,14-15H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol has a molecular weight of 460.53 g/mol, XLogP of 1.39, 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)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 121330460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).