N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide

C18H28N4O5 — CID 28962019

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H28N4O5/c1-26-12-16(24)20-10-13-17(18(25)14(11-23)27-13)22-8-6-21(7-9-22)15-4-2-3-5-19-15/h2-5,13-14,17-18,23,25H,6-12H2,1H3,(H,20,24)/t13-,14+,17+,18-/m1/s1
InChIKeyHJCDHDCGTMVKQC-IDCJVQTKSA-N
MW380.45 g/mol
LogP-1.54
Rot. Bonds7

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 28962019) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID28962019
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H28N4O5/c1-26-12-16(24)20-10-13-17(18(25)14(11-23)27-13)22-8-6-21(7-9-22)15-4-2-3-5-19-15/h2-5,13-14,17-18,23,25H,6-12H2,1H3,(H,20,24)/t13-,14+,17+,18-/m1/s1
InChIKeyHJCDHDCGTMVKQC-IDCJVQTKSA-N
XLogP-1.54
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide (CID 28962019) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is HJCDHDCGTMVKQC-IDCJVQTKSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-26-12-16(24)20-10-13-17(18(25)14(11-23)27-13)22-8-6-21(7-9-22)15-4-2-3-5-19-15/h2-5,13-14,17-18,23,25H,6-12H2,1H3,(H,20,24)/t13-,14+,17+,18-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 380.45 g/mol, XLogP of -1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 28962019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).