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

C20H31N3O6 — CID 28961950

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H31N3O6/c1-27-13-18(25)21-11-16-19(20(26)17(12-24)29-16)23-9-7-22(8-10-23)14-5-3-4-6-15(14)28-2/h3-6,16-17,19-20,24,26H,7-13H2,1-2H3,(H,21,25)/t16-,17+,19+,20-/m1/s1
InChIKeyHEYMTFWSQNTZSR-LCLWPZTBSA-N
MW409.48 g/mol
LogP-0.93
Rot. Bonds8

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 28961950) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID28961950
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H31N3O6/c1-27-13-18(25)21-11-16-19(20(26)17(12-24)29-16)23-9-7-22(8-10-23)14-5-3-4-6-15(14)28-2/h3-6,16-17,19-20,24,26H,7-13H2,1-2H3,(H,21,25)/t16-,17+,19+,20-/m1/s1
InChIKeyHEYMTFWSQNTZSR-LCLWPZTBSA-N
XLogP-0.93
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 5-0.93
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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide (CID 28961950) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is HEYMTFWSQNTZSR-LCLWPZTBSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-27-13-18(25)21-11-16-19(20(26)17(12-24)29-16)23-9-7-22(8-10-23)14-5-3-4-6-15(14)28-2/h3-6,16-17,19-20,24,26H,7-13H2,1-2H3,(H,21,25)/t16-,17+,19+,20-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 409.48 g/mol, XLogP of -0.93, 8 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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 28961950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).