[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone

C16H19N5O2 — CID 122569864

IUPAC[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H]3NCCO[C@H]3C2)cnn1-c1ccccn1
InChIInChI=1S/C16H19N5O2/c1-11-12(8-19-21(11)15-4-2-3-5-18-15)16(22)20-9-13-14(10-20)23-7-6-17-13/h2-5,8,13-14,17H,6-7,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyCYSDOTFELQNZOT-KBPBESRZSA-N
MW313.36 g/mol
LogP0.39
Rot. Bonds2

About [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 122569864) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID122569864
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H]3NCCO[C@H]3C2)cnn1-c1ccccn1
InChIInChI=1S/C16H19N5O2/c1-11-12(8-19-21(11)15-4-2-3-5-18-15)16(22)20-9-13-14(10-20)23-7-6-17-13/h2-5,8,13-14,17H,6-7,9-10H2,1H3/t13-,14-/m0/s1
InChIKeyCYSDOTFELQNZOT-KBPBESRZSA-N
XLogP0.39
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone with MolForge

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Related Compounds

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 154569056
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
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(8aR)-7-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126441579
(3aS,6aR)-5-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56902215
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 122084602
[(2R)-2,4-dimethylpiperazin-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 97066486
(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
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(3,5-dimethylpyrazol-1-yl)-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
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5-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
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CID 156586340
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 122562869

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 122569864) is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is Cc1c(C(=O)N2C[C@@H]3NCCO[C@H]3C2)cnn1-c1ccccn1.
What is the InChIKey of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is CYSDOTFELQNZOT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-12(8-19-21(11)15-4-2-3-5-18-15)16(22)20-9-13-14(10-20)23-7-6-17-13/h2-5,8,13-14,17H,6-7,9-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 122569864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).