(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

C12H21N3O2 — CID 110142422

IUPAC(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@H]2OCCC[C@H]2[C@H](C2CCNCC2)N1
InChIInChI=1S/C12H21N3O2/c16-12-14-10(8-3-5-13-6-4-8)9-2-1-7-17-11(9)15-12/h8-11,13H,1-7H2,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyANGGGNJSOSKLFT-DCAQKATOSA-N
MW239.32 g/mol
LogP0.42
Rot. Bonds1

About (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (PubChem CID 110142422) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
PubChem CID110142422
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@H]2OCCC[C@H]2[C@H](C2CCNCC2)N1
InChIInChI=1S/C12H21N3O2/c16-12-14-10(8-3-5-13-6-4-8)9-2-1-7-17-11(9)15-12/h8-11,13H,1-7H2,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyANGGGNJSOSKLFT-DCAQKATOSA-N
XLogP0.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The IUPAC name of (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (CID 110142422) is (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.
What is the SMILES notation for (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The canonical SMILES for (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is O=C1N[C@H]2OCCC[C@H]2[C@H](C2CCNCC2)N1.
What is the InChIKey of (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The InChIKey is ANGGGNJSOSKLFT-DCAQKATOSA-N. The full InChI is InChI=1S/C12H21N3O2/c16-12-14-10(8-3-5-13-6-4-8)9-2-1-7-17-11(9)15-12/h8-11,13H,1-7H2,(H2,14,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one has a molecular weight of 239.32 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 110142422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).