2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide

C16H21N3O4 — CID 40778239

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21N3O4/c1-2-6-19-14(20)8-12-15(21)16(22)13(23-12)10-17-9-11-5-3-4-7-18-11/h1,3-5,7,12-13,15-17,21-22H,6,8-10H2,(H,19,20)/t12-,13+,15-,16+/m0/s1
InChIKeyHVRYILMZLWSIJM-LQKXBSAESA-N
MW319.36 g/mol
LogP-1.20
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide (PubChem CID 40778239) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
PubChem CID40778239
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21N3O4/c1-2-6-19-14(20)8-12-15(21)16(22)13(23-12)10-17-9-11-5-3-4-7-18-11/h1,3-5,7,12-13,15-17,21-22H,6,8-10H2,(H,19,20)/t12-,13+,15-,16+/m0/s1
InChIKeyHVRYILMZLWSIJM-LQKXBSAESA-N
XLogP-1.20
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 26744644
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 163054151
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744662
N-(cyanomethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 28583464
2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
CID 74577984
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
CID 28962394
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617
N-[[3-hydroxy-4-(pyridin-2-ylmethylamino)oxolan-2-yl]methyl]acetamide
CID 162801826
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 74735286
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide (CID 40778239) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
The InChIKey is HVRYILMZLWSIJM-LQKXBSAESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-6-19-14(20)8-12-15(21)16(22)13(23-12)10-17-9-11-5-3-4-7-18-11/h1,3-5,7,12-13,15-17,21-22H,6,8-10H2,(H,19,20)/t12-,13+,15-,16+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide has a molecular weight of 319.36 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 40778239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).