8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one

C21H32N2O5S — CID 52912178

IUPAC8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
SMILESCCCS(=O)(=O)CC1(O)CCC2(CCN(c3ccc(OC(C)C)nc3)C2=O)CC1
InChIInChI=1S/C21H32N2O5S/c1-4-13-29(26,27)15-21(25)9-7-20(8-10-21)11-12-23(19(20)24)17-5-6-18(22-14-17)28-16(2)3/h5-6,14,16,25H,4,7-13,15H2,1-3H3
InChIKeyLPPXHWWWIPGUQK-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.72
Rot. Bonds7

About 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one

8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 52912178) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID52912178
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
SMILESCCCS(=O)(=O)CC1(O)CCC2(CCN(c3ccc(OC(C)C)nc3)C2=O)CC1
InChIInChI=1S/C21H32N2O5S/c1-4-13-29(26,27)15-21(25)9-7-20(8-10-21)11-12-23(19(20)24)17-5-6-18(22-14-17)28-16(2)3/h5-6,14,16,25H,4,7-13,15H2,1-3H3
InChIKeyLPPXHWWWIPGUQK-UHFFFAOYSA-N
XLogP2.72
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one (CID 52912178) is 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one is CCCS(=O)(=O)CC1(O)CCC2(CCN(c3ccc(OC(C)C)nc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is LPPXHWWWIPGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-4-13-29(26,27)15-21(25)9-7-20(8-10-21)11-12-23(19(20)24)17-5-6-18(22-14-17)28-16(2)3/h5-6,14,16,25H,4,7-13,15H2,1-3H3.
What are the key properties of 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 424.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52912178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).