(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C20H32N4O3 — CID 163306327

IUPAC(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCCc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCCCC2)n1
InChIInChI=1S/C20H32N4O3/c1-2-15-14-17(22-19(21-15)24-9-4-3-5-10-24)23-11-7-20(8-12-23)18(26)16(25)6-13-27-20/h14,16,18,25-26H,2-13H2,1H3/t16-,18-/m0/s1
InChIKeyPSGTTZAVEQUJCA-WMZOPIPTSA-N
MW376.50 g/mol
LogP1.51
Rot. Bonds3

About (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 163306327) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID163306327
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCCc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCCCC2)n1
InChIInChI=1S/C20H32N4O3/c1-2-15-14-17(22-19(21-15)24-9-4-3-5-10-24)23-11-7-20(8-12-23)18(26)16(25)6-13-27-20/h14,16,18,25-26H,2-13H2,1H3/t16-,18-/m0/s1
InChIKeyPSGTTZAVEQUJCA-WMZOPIPTSA-N
XLogP1.51
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163318530
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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 163306327) is (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is CCc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCCCC2)n1.
What is the InChIKey of (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is PSGTTZAVEQUJCA-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-2-15-14-17(22-19(21-15)24-9-4-3-5-10-24)23-11-7-20(8-12-23)18(26)16(25)6-13-27-20/h14,16,18,25-26H,2-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 376.50 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 163306327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).