(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H25N3O2 — CID 97377440

IUPAC(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15-,16+,17-/m0/s1
InChIKeyAWSNCMOQEFYRPS-BBWFWOEESA-N
MW303.41 g/mol
LogP1.15
Rot. Bonds4

About (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377440) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377440
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15-,16+,17-/m0/s1
InChIKeyAWSNCMOQEFYRPS-BBWFWOEESA-N
XLogP1.15
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
(5aR,8aR)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124830922
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
N-[2-[(2S)-oxolan-2-yl]ethyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99708470
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone
CID 97402896
1-[(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97364513
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
N-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 1071352
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377440) is (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)nc1.
What is the InChIKey of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is AWSNCMOQEFYRPS-BBWFWOEESA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15-,16+,17-/m0/s1.
What are the key properties of (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 303.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).