1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide

C14H20N2O5 — CID 134557610

IUPAC1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide
SMILESCC1(C)O[C@@H]2C(CO)OC[C@]2(N2C=CCC(C(N)=O)=C2)O1
InChIInChI=1S/C14H20N2O5/c1-13(2)20-11-10(7-17)19-8-14(11,21-13)16-5-3-4-9(6-16)12(15)18/h3,5-6,10-11,17H,4,7-8H2,1-2H3,(H2,15,18)/t10?,11-,14+/m1/s1
InChIKeyBGGYRJXKACEDTK-DRKXBUQZSA-N
MW296.32 g/mol
LogP-0.19
Rot. Bonds3

About 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide

1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide (PubChem CID 134557610) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide
PubChem CID134557610
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide
SMILESCC1(C)O[C@@H]2C(CO)OC[C@]2(N2C=CCC(C(N)=O)=C2)O1
InChIInChI=1S/C14H20N2O5/c1-13(2)20-11-10(7-17)19-8-14(11,21-13)16-5-3-4-9(6-16)12(15)18/h3,5-6,10-11,17H,4,7-8H2,1-2H3,(H2,15,18)/t10?,11-,14+/m1/s1
InChIKeyBGGYRJXKACEDTK-DRKXBUQZSA-N
XLogP-0.19
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide with MolForge

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(3aS,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 143157562
CID 155635738
CID 155635738
1-(trifluoromethyl)-4H-pyridine-3-carboxamide
CID 175561646
[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
1-[2-(dimethylamino)ethyl]-4H-pyridine-3-carboxamide
CID 15734106
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
[(2S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl butanoate
CID 144971544
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide
CID 118648793

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide?
The IUPAC name of 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide (CID 134557610) is 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide?
The canonical SMILES for 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide is CC1(C)O[C@@H]2C(CO)OC[C@]2(N2C=CCC(C(N)=O)=C2)O1.
What is the InChIKey of 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide?
The InChIKey is BGGYRJXKACEDTK-DRKXBUQZSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-13(2)20-11-10(7-17)19-8-14(11,21-13)16-5-3-4-9(6-16)12(15)18/h3,5-6,10-11,17H,4,7-8H2,1-2H3,(H2,15,18)/t10?,11-,14+/m1/s1.
What are the key properties of 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide?
1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide has a molecular weight of 296.32 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-4H-pyridine-3-carboxamide is sourced from PubChem (CID 134557610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).