[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C13H20N4O2 — CID 129486414

IUPAC[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C13H20N4O2/c1-9-10(7-14-15-9)13(18)17-5-6-19-12-3-4-16(2)8-11(12)17/h7,11-12H,3-6,8H2,1-2H3,(H,14,15)/t11-,12+/m0/s1
InChIKeyRRSOUJYCOWWEDN-NWDGAFQWSA-N
MW264.33 g/mol
LogP0.26
Rot. Bonds1

About [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 129486414) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID129486414
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C13H20N4O2/c1-9-10(7-14-15-9)13(18)17-5-6-19-12-3-4-16(2)8-11(12)17/h7,11-12H,3-6,8H2,1-2H3,(H,14,15)/t11-,12+/m0/s1
InChIKeyRRSOUJYCOWWEDN-NWDGAFQWSA-N
XLogP0.26
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 129345073
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 129486424
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 129346881
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129486187
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129486185
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 129486317
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129485457
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129486069
[(3R)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129487071
[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129487072

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 129486414) is [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21.
What is the InChIKey of [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is RRSOUJYCOWWEDN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-10(7-14-15-9)13(18)17-5-6-19-12-3-4-16(2)8-11(12)17/h7,11-12H,3-6,8H2,1-2H3,(H,14,15)/t11-,12+/m0/s1.
What are the key properties of [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 264.33 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 129486414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).