(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C18H20N4O4 — CID 131686115

IUPAC(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1cccnc1)C1=NO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]12
InChIInChI=1S/C18H20N4O4/c23-17(20-5-10-2-1-3-19-4-10)16-11-6-22(7-14(11)26-21-16)18(24)15-12-8-25-9-13(12)15/h1-4,11-15H,5-9H2,(H,20,23)/t11-,12-,13+,14+,15?/m0/s1
InChIKeyHRPISAIULQCQCK-UUWGUWTESA-N
MW356.38 g/mol
LogP-0.20
Rot. Bonds4

About (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 131686115) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID131686115
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1cccnc1)C1=NO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]12
InChIInChI=1S/C18H20N4O4/c23-17(20-5-10-2-1-3-19-4-10)16-11-6-22(7-14(11)26-21-16)18(24)15-12-8-25-9-13(12)15/h1-4,11-15H,5-9H2,(H,20,23)/t11-,12-,13+,14+,15?/m0/s1
InChIKeyHRPISAIULQCQCK-UUWGUWTESA-N
XLogP-0.20
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Related Compounds

5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134789430
(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131685967
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97483084
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506694
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
3-morpholin-4-yl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108943446
2-[1-(pyridin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619006

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 131686115) is (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is O=C(NCc1cccnc1)C1=NO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is HRPISAIULQCQCK-UUWGUWTESA-N. The full InChI is InChI=1S/C18H20N4O4/c23-17(20-5-10-2-1-3-19-4-10)16-11-6-22(7-14(11)26-21-16)18(24)15-12-8-25-9-13(12)15/h1-4,11-15H,5-9H2,(H,20,23)/t11-,12-,13+,14+,15?/m0/s1.
What are the key properties of (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 356.38 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 131686115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).