(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one

C21H23N3O4 — CID 163460439

IUPAC(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2CNc3cc(-c4ccc(C5(O)CCCC5)nc4)ccc3N12
InChIInChI=1S/C21H23N3O4/c25-12-18-17-11-22-15-9-13(3-5-16(15)24(17)20(26)28-18)14-4-6-19(23-10-14)21(27)7-1-2-8-21/h3-6,9-10,17-18,22,25,27H,1-2,7-8,11-12H2/t17-,18-/m0/s1
InChIKeyBOCLQPXXELLPBN-ROUUACIJSA-N
MW381.43 g/mol
LogP2.62
Rot. Bonds3

About (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one

(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one (PubChem CID 163460439) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one.

Molecular Properties

Compound Name(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one
PubChem CID163460439
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2CNc3cc(-c4ccc(C5(O)CCCC5)nc4)ccc3N12
InChIInChI=1S/C21H23N3O4/c25-12-18-17-11-22-15-9-13(3-5-16(15)24(17)20(26)28-18)14-4-6-19(23-10-14)21(27)7-1-2-8-21/h3-6,9-10,17-18,22,25,27H,1-2,7-8,11-12H2/t17-,18-/m0/s1
InChIKeyBOCLQPXXELLPBN-ROUUACIJSA-N
XLogP2.62
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one with MolForge

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Related Compounds

5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
CID 78128507
(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601236
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601239
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380
7-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 78128682
(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 163986939
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969895
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-isocyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-6-[6-[(1R,5S)-6-isocyano-6-bicyclo[3.1.0]hexanyl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 159411469
(1-ethenylazirin-2-yl)-[[3-[5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phosphinic acid
CID 123340364
[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium
CID 143980856
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675608
CID 90266369
CID 90266369

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one?
The IUPAC name of (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one (CID 163460439) is (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one.
What is the SMILES notation for (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one?
The canonical SMILES for (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one is O=C1O[C@@H](CO)[C@@H]2CNc3cc(-c4ccc(C5(O)CCCC5)nc4)ccc3N12.
What is the InChIKey of (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one?
The InChIKey is BOCLQPXXELLPBN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-12-18-17-11-22-15-9-13(3-5-16(15)24(17)20(26)28-18)14-4-6-19(23-10-14)21(27)7-1-2-8-21/h3-6,9-10,17-18,22,25,27H,1-2,7-8,11-12H2/t17-,18-/m0/s1.
What are the key properties of (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one?
(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one has a molecular weight of 381.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one is sourced from PubChem (CID 163460439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).