1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone

C19H27N3O2 — CID 97402896

IUPAC1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2OCCN(CC3CCCC3)[C@@H]2C1
InChIInChI=1S/C19H27N3O2/c23-19(11-16-7-3-4-8-20-16)22-13-17-18(14-22)24-10-9-21(17)12-15-5-1-2-6-15/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2/t17-,18+/m1/s1
InChIKeyGPIJWAYZAFACNO-MSOLQXFVSA-N
MW329.44 g/mol
LogP1.73
Rot. Bonds4

About 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone

1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone (PubChem CID 97402896) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone
PubChem CID97402896
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2OCCN(CC3CCCC3)[C@@H]2C1
InChIInChI=1S/C19H27N3O2/c23-19(11-16-7-3-4-8-20-16)22-13-17-18(14-22)24-10-9-21(17)12-15-5-1-2-6-15/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2/t17-,18+/m1/s1
InChIKeyGPIJWAYZAFACNO-MSOLQXFVSA-N
XLogP1.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-[(4aS,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155876931
[(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
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 91797332
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688439
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 100909658
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
CID 97475037
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
(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
1-[(3S)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 97269070
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 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) is 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@@H]2OCCN(CC3CCCC3)[C@@H]2C1.
What is the InChIKey of 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone?
The InChIKey is GPIJWAYZAFACNO-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19(11-16-7-3-4-8-20-16)22-13-17-18(14-22)24-10-9-21(17)12-15-5-1-2-6-15/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2/t17-,18+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone?
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone has a molecular weight of 329.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97402896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).