(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one

C18H25N3O2 — CID 155877503

IUPAC(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-14(2)5-6-18(22)21-12-16-17(13-21)23-9-8-20(16)11-15-4-3-7-19-10-15/h3-7,10,14,16-17H,8-9,11-13H2,1-2H3/b6-5+/t16-,17-/m0/s1
InChIKeyKTIIDYLGLLFRRK-CSLAMCDYSA-N
MW315.42 g/mol
LogP1.71
Rot. Bonds4

About (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one

(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one (PubChem CID 155877503) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one
PubChem CID155877503
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C18H25N3O2/c1-14(2)5-6-18(22)21-12-16-17(13-21)23-9-8-20(16)11-15-4-3-7-19-10-15/h3-7,10,14,16-17H,8-9,11-13H2,1-2H3/b6-5+/t16-,17-/m0/s1
InChIKeyKTIIDYLGLLFRRK-CSLAMCDYSA-N
XLogP1.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one with MolForge

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Related Compounds

(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 155877610
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aR,8aR)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone
CID 124813592
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
1-[5-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 131691215
1-[2-[(4aS,8aS)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-oxoethyl]pyridin-2-one
CID 131688168
(4aS,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877501
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
(4aR,8aR)-6-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125188768

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one (CID 155877503) is (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one is CC(C)/C=C/C(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1.
What is the InChIKey of (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one?
The InChIKey is KTIIDYLGLLFRRK-CSLAMCDYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14(2)5-6-18(22)21-12-16-17(13-21)23-9-8-20(16)11-15-4-3-7-19-10-15/h3-7,10,14,16-17H,8-9,11-13H2,1-2H3/b6-5+/t16-,17-/m0/s1.
What are the key properties of (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one?
(E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one has a molecular weight of 315.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-methylpent-2-en-1-one is sourced from PubChem (CID 155877503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).