3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C17H19N3O4 — CID 154570242

IUPAC3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCOC2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H19N3O4/c21-10-11-7-13-14(8-11)24-6-5-19(13)16(22)12-9-18-15-3-1-2-4-20(15)17(12)23/h1-4,9,11,13-14,21H,5-8,10H2/t11-,13+,14?/m1/s1
InChIKeyPZQAMTRRAYSVBV-LXKBMQFRSA-N
MW329.36 g/mol
LogP0.31
Rot. Bonds2

About 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 154570242) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID154570242
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCOC2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H19N3O4/c21-10-11-7-13-14(8-11)24-6-5-19(13)16(22)12-9-18-15-3-1-2-4-20(15)17(12)23/h1-4,9,11,13-14,21H,5-8,10H2/t11-,13+,14?/m1/s1
InChIKeyPZQAMTRRAYSVBV-LXKBMQFRSA-N
XLogP0.31
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 155910826
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
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612979
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612977
3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 70734317
[(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
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 102738479
[(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
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-phenylmethoxyphenyl)methanone
CID 154563997
[(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,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 154569211

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 154570242) is 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCOC2C[C@H](CO)C[C@@H]21.
What is the InChIKey of 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PZQAMTRRAYSVBV-LXKBMQFRSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-10-11-7-13-14(8-11)24-6-5-19(13)16(22)12-9-18-15-3-1-2-4-20(15)17(12)23/h1-4,9,11,13-14,21H,5-8,10H2/t11-,13+,14?/m1/s1.
What are the key properties of 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 329.36 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154570242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).