(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

C26H36N4O7 — CID 166625048

IUPAC(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
SMILESC[C@@H]1CN(c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1
InChIKeyJOGXSPCVKVNMOH-ROBXLRKYSA-N
MW516.60 g/mol
LogP1.08
Rot. Bonds8

About (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

(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 (PubChem CID 166625048) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166625048
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name(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
SMILESC[C@@H]1CN(c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1
InChIKeyJOGXSPCVKVNMOH-ROBXLRKYSA-N
XLogP1.08
TPSA151.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(c2ccc(NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)c([N+](=O)[O-])c2)C[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is JOGXSPCVKVNMOH-ROBXLRKYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.60 g/mol, XLogP of 1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166625048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).