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

C20H33N3O3 — CID 28962337

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O3/c1-22-10-8-16(9-11-22)21-12-17-19(20(25)18(14-24)26-17)23(2)13-15-6-4-3-5-7-15/h3-7,16-21,24-25H,8-14H2,1-2H3/t17-,18+,19-,20-/m1/s1
InChIKeyQELMXXPVXVTWOH-IYWMVGAKSA-N
MW363.50 g/mol
LogP0.29
Rot. Bonds7

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

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (PubChem CID 28962337) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
PubChem CID28962337
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O3/c1-22-10-8-16(9-11-22)21-12-17-19(20(25)18(14-24)26-17)23(2)13-15-6-4-3-5-7-15/h3-7,16-21,24-25H,8-14H2,1-2H3/t17-,18+,19-,20-/m1/s1
InChIKeyQELMXXPVXVTWOH-IYWMVGAKSA-N
XLogP0.29
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol (CID 28962337) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is CN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)Cc2ccccc2)CC1.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
The InChIKey is QELMXXPVXVTWOH-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-22-10-8-16(9-11-22)21-12-17-19(20(25)18(14-24)26-17)23(2)13-15-6-4-3-5-7-15/h3-7,16-21,24-25H,8-14H2,1-2H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol has a molecular weight of 363.50 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 28962337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).