(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol

C24H33N3O5 — CID 166625079

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyHPZPDVLNVNESAM-UEQSERJNSA-N
MW443.54 g/mol
LogP0.39
Rot. Bonds7

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 166625079) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
PubChem CID166625079
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyHPZPDVLNVNESAM-UEQSERJNSA-N
XLogP0.39
TPSA108.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol (CID 166625079) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is HPZPDVLNVNESAM-UEQSERJNSA-N. The full InChI is InChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 443.54 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-[(4-morpholin-4-ylanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166625079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).