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

C21H31N3O7 — CID 40778209

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31N3O7/c1-29-13-18(25)22-12-17-21(28)20(27)16(31-17)11-19(26)24-9-7-23(8-10-24)14-5-3-4-6-15(14)30-2/h3-6,16-17,20-21,27-28H,7-13H2,1-2H3,(H,22,25)/t16-,17+,20-,21+/m0/s1
InChIKeyTUXKGKKBXYLCFU-KJNZLNQQSA-N
MW437.49 g/mol
LogP-1.01
Rot. Bonds8

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

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 40778209) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID40778209
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31N3O7/c1-29-13-18(25)22-12-17-21(28)20(27)16(31-17)11-19(26)24-9-7-23(8-10-24)14-5-3-4-6-15(14)30-2/h3-6,16-17,20-21,27-28H,7-13H2,1-2H3,(H,22,25)/t16-,17+,20-,21+/m0/s1
InChIKeyTUXKGKKBXYLCFU-KJNZLNQQSA-N
XLogP-1.01
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide (CID 40778209) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is TUXKGKKBXYLCFU-KJNZLNQQSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-29-13-18(25)22-12-17-21(28)20(27)16(31-17)11-19(26)24-9-7-23(8-10-24)14-5-3-4-6-15(14)30-2/h3-6,16-17,20-21,27-28H,7-13H2,1-2H3,(H,22,25)/t16-,17+,20-,21+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 437.49 g/mol, XLogP of -1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 40778209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).