[(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

C14H21N3O2 — CID 129486185

IUPAC[(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
SMILESCc1cc[nH]c1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C14H21N3O2/c1-10-3-5-15-13(10)14(18)17-7-8-19-12-4-6-16(2)9-11(12)17/h3,5,11-12,15H,4,6-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyFGIVGHLBSNJYGJ-NWDGAFQWSA-N
MW263.34 g/mol
LogP0.87
Rot. Bonds1

About [(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

[(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 (PubChem CID 129486185) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 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]-(3-methyl-1H-pyrrol-2-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]-(3-methyl-1H-pyrrol-2-yl)methanone
PubChem CID129486185
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[(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
SMILESCc1cc[nH]c1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21
InChIInChI=1S/C14H21N3O2/c1-10-3-5-15-13(10)14(18)17-7-8-19-12-4-6-16(2)9-11(12)17/h3,5,11-12,15H,4,6-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyFGIVGHLBSNJYGJ-NWDGAFQWSA-N
XLogP0.87
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129486069
[(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
[(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,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,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,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 129485599
[(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,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
(3-methyl-1H-pyrrol-2-yl)-(1,2-oxazolidin-2-yl)methanone
CID 130736223
2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile
CID 129485414
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-chloroimidazo[1,2-a]pyridin-3-yl)methanone
CID 129486455

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]-(3-methyl-1H-pyrrol-2-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]-(3-methyl-1H-pyrrol-2-yl)methanone (CID 129486185) is [(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.
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]-(3-methyl-1H-pyrrol-2-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]-(3-methyl-1H-pyrrol-2-yl)methanone is Cc1cc[nH]c1C(=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]-(3-methyl-1H-pyrrol-2-yl)methanone?
The InChIKey is FGIVGHLBSNJYGJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-3-5-15-13(10)14(18)17-7-8-19-12-4-6-16(2)9-11(12)17/h3,5,11-12,15H,4,6-9H2,1-2H3/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]-(3-methyl-1H-pyrrol-2-yl)methanone?
[(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 has a molecular weight of 263.34 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(3-methyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 129486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).