(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

C17H23N5O — CID 155877501

IUPAC(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
SMILESCn1cncc1CN1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C17H23N5O/c1-20-13-19-8-15(20)10-21-11-16-17(12-21)23-6-5-22(16)9-14-3-2-4-18-7-14/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyXRSUZJAVZWWKJG-IRXDYDNUSA-N
MW313.40 g/mol
LogP0.90
Rot. Bonds4

About (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

(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 (PubChem CID 155877501) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155877501
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name(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
SMILESCn1cncc1CN1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C17H23N5O/c1-20-13-19-8-15(20)10-21-11-16-17(12-21)23-6-5-22(16)9-14-3-2-4-18-7-14/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyXRSUZJAVZWWKJG-IRXDYDNUSA-N
XLogP0.90
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
[(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
(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
[(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
(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
(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
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
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
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
(4aS,7aS)-4-benzyl-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124739757
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cncc1CN1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is XRSUZJAVZWWKJG-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23N5O/c1-20-13-19-8-15(20)10-21-11-16-17(12-21)23-6-5-22(16)9-14-3-2-4-18-7-14/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.40 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155877501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).