N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide

C21H30N4O6 — CID 163797231

IUPACN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
SMILESCOc1cccc(-c2cn(C[C@H]3OC(OC(C)(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C21H30N4O6/c1-12(26)22-17-19(28)18(27)16(30-20(17)31-21(2,3)4)11-25-10-15(23-24-25)13-7-6-8-14(9-13)29-5/h6-10,16-20,27-28H,11H2,1-5H3,(H,22,26)/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBQJKTMCRRWOLIJ-QUIYGKKVSA-N
MW434.49 g/mol
LogP0.72
Rot. Bonds6

About N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide

N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide (PubChem CID 163797231) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
PubChem CID163797231
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC NameN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
SMILESCOc1cccc(-c2cn(C[C@H]3OC(OC(C)(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C21H30N4O6/c1-12(26)22-17-19(28)18(27)16(30-20(17)31-21(2,3)4)11-25-10-15(23-24-25)13-7-6-8-14(9-13)29-5/h6-10,16-20,27-28H,11H2,1-5H3,(H,22,26)/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBQJKTMCRRWOLIJ-QUIYGKKVSA-N
XLogP0.72
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide (CID 163797231) is N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide is COc1cccc(-c2cn(C[C@H]3OC(OC(C)(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)nn2)c1.
What is the InChIKey of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide?
The InChIKey is BQJKTMCRRWOLIJ-QUIYGKKVSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-12(26)22-17-19(28)18(27)16(30-20(17)31-21(2,3)4)11-25-10-15(23-24-25)13-7-6-8-14(9-13)29-5/h6-10,16-20,27-28H,11H2,1-5H3,(H,22,26)/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide?
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide has a molecular weight of 434.49 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide is sourced from PubChem (CID 163797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).