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

C23H39N3O6 — CID 172716328

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
SMILESCOc1cc(CN2CCCO2)cc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C23H39N3O6/c1-31-19-12-17(14-26-9-6-10-32-26)11-18(13-19)24-7-4-2-3-5-8-25-15-21(28)23(30)22(29)20(25)16-27/h11-13,20-24,27-30H,2-10,14-16H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyFXHHJVNHZMCRNV-KAOXLYBCSA-N
MW453.58 g/mol
LogP0.56
Rot. Bonds12

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (PubChem CID 172716328) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
PubChem CID172716328
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
SMILESCOc1cc(CN2CCCO2)cc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C23H39N3O6/c1-31-19-12-17(14-26-9-6-10-32-26)11-18(13-19)24-7-4-2-3-5-8-25-15-21(28)23(30)22(29)20(25)16-27/h11-13,20-24,27-30H,2-10,14-16H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyFXHHJVNHZMCRNV-KAOXLYBCSA-N
XLogP0.56
TPSA117.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol (CID 172716328) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is COc1cc(CN2CCCO2)cc(NCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
The InChIKey is FXHHJVNHZMCRNV-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-31-19-12-17(14-26-9-6-10-32-26)11-18(13-19)24-7-4-2-3-5-8-25-15-21(28)23(30)22(29)20(25)16-27/h11-13,20-24,27-30H,2-10,14-16H2,1H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol has a molecular weight of 453.58 g/mol, XLogP of 0.56, 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-[3-methoxy-5-(1,2-oxazolidin-2-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 172716328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).