[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

C26H43N5O3 — CID 155345585

IUPAC[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1N(c2ncc(N3CCC(O)CC3)cn2)CC12CCNCC2
InChIInChI=1S/C26H43N5O3/c1-3-5-6-7-8-20(4-2)23(33)34-24-26(11-13-27-14-12-26)19-31(24)25-28-17-21(18-29-25)30-15-9-22(32)10-16-30/h17-18,20,22,24,27,32H,3-16,19H2,1-2H3
InChIKeyZCNLYDXFBMTQBP-UHFFFAOYSA-N
MW473.66 g/mol
LogP3.49
Rot. Bonds10

About [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (PubChem CID 155345585) has the molecular formula C26H43N5O3 and a molecular weight of 473.66 g/mol. Its IUPAC name is [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.

Molecular Properties

Compound Name[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
PubChem CID155345585
Molecular FormulaC26H43N5O3
Molecular Weight473.66 g/mol
Exact Mass473.34
IUPAC Name[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1N(c2ncc(N3CCC(O)CC3)cn2)CC12CCNCC2
InChIInChI=1S/C26H43N5O3/c1-3-5-6-7-8-20(4-2)23(33)34-24-26(11-13-27-14-12-26)19-31(24)25-28-17-21(18-29-25)30-15-9-22(32)10-16-30/h17-18,20,22,24,27,32H,3-16,19H2,1-2H3
InChIKeyZCNLYDXFBMTQBP-UHFFFAOYSA-N
XLogP3.49
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The IUPAC name of [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (CID 155345585) is [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.
What is the SMILES notation for [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The canonical SMILES for [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is CCCCCCC(CC)C(=O)OC1N(c2ncc(N3CCC(O)CC3)cn2)CC12CCNCC2.
What is the InChIKey of [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The InChIKey is ZCNLYDXFBMTQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O3/c1-3-5-6-7-8-20(4-2)23(33)34-24-26(11-13-27-14-12-26)19-31(24)25-28-17-21(18-29-25)30-15-9-22(32)10-16-30/h17-18,20,22,24,27,32H,3-16,19H2,1-2H3.
What are the key properties of [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
[2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate has a molecular weight of 473.66 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is sourced from PubChem (CID 155345585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).