2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

C14H18N4O3 — CID 56775372

IUPAC2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccn3)C[C@H]21
InChIInChI=1S/C14H18N4O3/c15-13(19)8-18-11-6-17(5-10-3-1-2-4-16-10)7-12(11)21-9-14(18)20/h1-4,11-12H,5-9H2,(H2,15,19)/t11-,12+/m1/s1
InChIKeyNHYAORRVKBDQGB-NEPJUHHUSA-N
MW290.32 g/mol
LogP-1.02
Rot. Bonds4

About 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775372) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775372
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccn3)C[C@H]21
InChIInChI=1S/C14H18N4O3/c15-13(19)8-18-11-6-17(5-10-3-1-2-4-16-10)7-12(11)21-9-14(18)20/h1-4,11-12H,5-9H2,(H2,15,19)/t11-,12+/m1/s1
InChIKeyNHYAORRVKBDQGB-NEPJUHHUSA-N
XLogP-1.02
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide with MolForge

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Related Compounds

(4aR,7aR)-4-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131278
(2S,6S)-10-(2-fluorophenyl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295987
(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775148
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078
(6R)-6-(aminomethyl)-4-(pyridin-2-ylmethyl)morpholin-3-one
CID 42078812
(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56753125
2-[4-[(2S)-1-(pyridin-2-ylmethyl)piperidin-2-yl]piperidin-1-yl]acetamide
CID 95828021
1-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155851991
2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340193
(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377440
1-[(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97364513

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775372) is 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccn3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is NHYAORRVKBDQGB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-13(19)8-18-11-6-17(5-10-3-1-2-4-16-10)7-12(11)21-9-14(18)20/h1-4,11-12H,5-9H2,(H2,15,19)/t11-,12+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 290.32 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).