(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol

C17H36N4O3 — CID 28961496

IUPAC(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCN(C)CC1
InChIInChI=1S/C17H36N4O3/c1-19(2)9-10-21(4)16-14(24-15(12-22)17(16)23)11-18-13-5-7-20(3)8-6-13/h13-18,22-23H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1
InChIKeyVUPMZKWMEPHFME-LTIDMASMSA-N
MW344.50 g/mol
LogP-1.35
Rot. Bonds8

About (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol

(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (PubChem CID 28961496) has the molecular formula C17H36N4O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
PubChem CID28961496
Molecular FormulaC17H36N4O3
Molecular Weight344.50 g/mol
Exact Mass344.28
IUPAC Name(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCN(C)CC1
InChIInChI=1S/C17H36N4O3/c1-19(2)9-10-21(4)16-14(24-15(12-22)17(16)23)11-18-13-5-7-20(3)8-6-13/h13-18,22-23H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1
InChIKeyVUPMZKWMEPHFME-LTIDMASMSA-N
XLogP-1.35
TPSA71.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (CID 28961496) is (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCN(C)CC1.
What is the InChIKey of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The InChIKey is VUPMZKWMEPHFME-LTIDMASMSA-N. The full InChI is InChI=1S/C17H36N4O3/c1-19(2)9-10-21(4)16-14(24-15(12-22)17(16)23)11-18-13-5-7-20(3)8-6-13/h13-18,22-23H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
(2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol has a molecular weight of 344.50 g/mol, XLogP of -1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 28961496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).