(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol

C24H40N4O6 — CID 121330420

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(CN2CCCCC2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C24H40N4O6/c29-17-21-23(31)24(32)22(30)16-27(21)13-7-2-1-4-10-25-19-9-8-18(14-20(19)28(33)34)15-26-11-5-3-6-12-26/h8-9,14,21-25,29-32H,1-7,10-13,15-17H2/t21-,22+,23-,24-/m1/s1
InChIKeyMKXHBTULSDHTAD-UEQSERJNSA-N
MW480.61 g/mol
LogP1.31
Rot. Bonds12

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (PubChem CID 121330420) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
PubChem CID121330420
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(CN2CCCCC2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C24H40N4O6/c29-17-21-23(31)24(32)22(30)16-27(21)13-7-2-1-4-10-25-19-9-8-18(14-20(19)28(33)34)15-26-11-5-3-6-12-26/h8-9,14,21-25,29-32H,1-7,10-13,15-17H2/t21-,22+,23-,24-/m1/s1
InChIKeyMKXHBTULSDHTAD-UEQSERJNSA-N
XLogP1.31
TPSA142.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.31
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)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166625048
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
CID 166625083
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-phenylanilino)hexyl]piperidine-3,4,5-triol
CID 172454970
(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol
CID 155921288
1-Deoxy-1-{methyl[2-nitro-4-(trifluoromethyl)phenyl]amino}hexitol
CID 5299795
(2R,3R,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
CID 7327192
(2R,3R,4S,5R)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
CID 7327194
(2S,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
CID 124771535
(2R,3S,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
CID 124771536
(2S,3R,4S,5S)-6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
CID 124771537
2-[4-[2-Nitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376258
2-[4-[2,6-Dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376399

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (CID 121330420) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is O=[N+]([O-])c1cc(CN2CCCCC2)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-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The InChIKey is MKXHBTULSDHTAD-UEQSERJNSA-N. The full InChI is InChI=1S/C24H40N4O6/c29-17-21-23(31)24(32)22(30)16-27(21)13-7-2-1-4-10-25-19-9-8-18(14-20(19)28(33)34)15-26-11-5-3-6-12-26/h8-9,14,21-25,29-32H,1-7,10-13,15-17H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol has a molecular weight of 480.61 g/mol, XLogP of 1.31, 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)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 121330420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).