[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C17H21N3O4 — CID 172897306

IUPAC[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)c2c(C)noc2n1
InChIInChI=1S/C17H21N3O4/c1-9-5-12(15-10(2)19-24-16(15)18-9)17(22)20-3-4-23-14-7-11(8-21)6-13(14)20/h5,11,13-14,21H,3-4,6-8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyXDUTVPMHPYBXAC-XBFCOCLRSA-N
MW331.37 g/mol
LogP1.45
Rot. Bonds2

About [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 172897306) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID172897306
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)c2c(C)noc2n1
InChIInChI=1S/C17H21N3O4/c1-9-5-12(15-10(2)19-24-16(15)18-9)17(22)20-3-4-23-14-7-11(8-21)6-13(14)20/h5,11,13-14,21H,3-4,6-8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyXDUTVPMHPYBXAC-XBFCOCLRSA-N
XLogP1.45
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone with MolForge

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Related Compounds

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738309
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95294918
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95294919
6-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155494633
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154563691
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155502101
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 154569056
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]methanone
CID 138378341
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 35270139
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172896904

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 172897306) is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)c2c(C)noc2n1.
What is the InChIKey of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is XDUTVPMHPYBXAC-XBFCOCLRSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-9-5-12(15-10(2)19-24-16(15)18-9)17(22)20-3-4-23-14-7-11(8-21)6-13(14)20/h5,11,13-14,21H,3-4,6-8H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 331.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 172897306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).