N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide

C16H19N3O6 — CID 71042284

IUPACN-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
SMILESCC[C@@]12COC([C@H](n3cc(C#CCNC(C)=O)c(=O)[nH]c3=O)O1)[C@H]2O
InChIInChI=1S/C16H19N3O6/c1-3-16-8-24-11(12(16)21)14(25-16)19-7-10(13(22)18-15(19)23)5-4-6-17-9(2)20/h7,11-12,14,21H,3,6,8H2,1-2H3,(H,17,20)(H,18,22,23)/t11?,12-,14-,16+/m1/s1
InChIKeyIDKHZNPUXQQNEM-USEPLDAASA-N
MW349.34 g/mol
LogP-1.54
Rot. Bonds3

About N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide

N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (PubChem CID 71042284) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
PubChem CID71042284
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC NameN-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
SMILESCC[C@@]12COC([C@H](n3cc(C#CCNC(C)=O)c(=O)[nH]c3=O)O1)[C@H]2O
InChIInChI=1S/C16H19N3O6/c1-3-16-8-24-11(12(16)21)14(25-16)19-7-10(13(22)18-15(19)23)5-4-6-17-9(2)20/h7,11-12,14,21H,3,6,8H2,1-2H3,(H,17,20)(H,18,22,23)/t11?,12-,14-,16+/m1/s1
InChIKeyIDKHZNPUXQQNEM-USEPLDAASA-N
XLogP-1.54
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R,4R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 89216248
[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
CID 159283519
[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 140600125
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide;(2S)-N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide;N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
CID 159458289
5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 123503748
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 153434502
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
CID 159835667
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[3-(methylamino)prop-1-ynyl]pyrimidine-2,4-dione
CID 22982498
N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane
CID 162228519

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide (CID 71042284) is N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is CC[C@@]12COC([C@H](n3cc(C#CCNC(C)=O)c(=O)[nH]c3=O)O1)[C@H]2O.
What is the InChIKey of N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?
The InChIKey is IDKHZNPUXQQNEM-USEPLDAASA-N. The full InChI is InChI=1S/C16H19N3O6/c1-3-16-8-24-11(12(16)21)14(25-16)19-7-10(13(22)18-15(19)23)5-4-6-17-9(2)20/h7,11-12,14,21H,3,6,8H2,1-2H3,(H,17,20)(H,18,22,23)/t11?,12-,14-,16+/m1/s1.
What are the key properties of N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide?
N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide has a molecular weight of 349.34 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 71042284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).