[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone

C25H26N4O2 — CID 172664204

IUPAC[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone
SMILESCN1CCc2cc(-c3ccc4cc(C(=O)N5C[C@@H]6NCCO[C@@H]6C5)ccc4c3)cnc21
InChIInChI=1S/C25H26N4O2/c1-28-8-6-19-12-21(13-27-24(19)28)18-3-2-17-11-20(5-4-16(17)10-18)25(30)29-14-22-23(15-29)31-9-7-26-22/h2-5,10-13,22-23,26H,6-9,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyMGWZYAARENIHEY-XZOQPEGZSA-N
MW414.51 g/mol
LogP2.71
Rot. Bonds2

About [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone

[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone (PubChem CID 172664204) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone
PubChem CID172664204
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone
SMILESCN1CCc2cc(-c3ccc4cc(C(=O)N5C[C@@H]6NCCO[C@@H]6C5)ccc4c3)cnc21
InChIInChI=1S/C25H26N4O2/c1-28-8-6-19-12-21(13-27-24(19)28)18-3-2-17-11-20(5-4-16(17)10-18)25(30)29-14-22-23(15-29)31-9-7-26-22/h2-5,10-13,22-23,26H,6-9,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyMGWZYAARENIHEY-XZOQPEGZSA-N
XLogP2.71
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone with MolForge

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Related Compounds

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 122562869
6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-2-oxo-1H-quinoline-4-carboxylic acid
CID 155913018
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176506365
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 122569864
3-[7-(4,4-difluoropiperidine-1-carbonyl)naphthalen-2-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 154667156
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129236978
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 154910933
5-(6-methoxy-2-pyridinyl)-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 155916821
tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139945
(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 90979077

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone?
The IUPAC name of [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone (CID 172664204) is [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone?
The canonical SMILES for [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone is CN1CCc2cc(-c3ccc4cc(C(=O)N5C[C@@H]6NCCO[C@@H]6C5)ccc4c3)cnc21.
What is the InChIKey of [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone?
The InChIKey is MGWZYAARENIHEY-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-28-8-6-19-12-21(13-27-24(19)28)18-3-2-17-11-20(5-4-16(17)10-18)25(30)29-14-22-23(15-29)31-9-7-26-22/h2-5,10-13,22-23,26H,6-9,14-15H2,1H3/t22-,23+/m0/s1.
What are the key properties of [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone?
[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[6-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)naphthalen-2-yl]methanone is sourced from PubChem (CID 172664204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).