N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide

C20H37N4O5+ — CID 163173261

IUPACN-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCC[NH2+]2)CC1)C1CCCO1
InChIInChI=1S/C20H36N4O5/c25-13-16-19(26)18(15(29-16)12-22-20(27)14-4-3-11-28-14)24-9-7-23(8-10-24)17-5-1-2-6-21-17/h14-19,21,25-26H,1-13H2,(H,22,27)/p+1
InChIKeyJQSJZAAFRAAWBE-UHFFFAOYSA-O
MW413.54 g/mol
LogP-2.54
Rot. Bonds6

About N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide

N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 163173261) has the molecular formula C20H37N4O5+ and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
PubChem CID163173261
Molecular FormulaC20H37N4O5+
Molecular Weight413.54 g/mol
Exact Mass413.28
IUPAC NameN-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCC[NH2+]2)CC1)C1CCCO1
InChIInChI=1S/C20H36N4O5/c25-13-16-19(26)18(15(29-16)12-22-20(27)14-4-3-11-28-14)24-9-7-23(8-10-24)17-5-1-2-6-21-17/h14-19,21,25-26H,1-13H2,(H,22,27)/p+1
InChIKeyJQSJZAAFRAAWBE-UHFFFAOYSA-O
XLogP-2.54
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
CID 163181563
(4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
CID 163140575
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
CID 163153025
N-[[4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-2-methoxyacetamide
CID 74577869
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-2-methoxyacetamide;hydrochloride
CID 146118634
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 163161433
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961642
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28962355
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide (CID 163173261) is N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide is O=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCC[NH2+]2)CC1)C1CCCO1.
What is the InChIKey of N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide?
The InChIKey is JQSJZAAFRAAWBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H36N4O5/c25-13-16-19(26)18(15(29-16)12-22-20(27)14-4-3-11-28-14)24-9-7-23(8-10-24)17-5-1-2-6-21-17/h14-19,21,25-26H,1-13H2,(H,22,27)/p+1.
What are the key properties of N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide?
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of -2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 163173261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).