1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one

C19H28N2O3S — CID 166276653

IUPAC1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCC2(CCCC2N)CC1
InChIInChI=1S/C19H28N2O3S/c1-25(23,24)16(14-15-6-3-2-4-7-15)18(22)21-12-10-19(11-13-21)9-5-8-17(19)20/h2-4,6-7,16-17H,5,8-14,20H2,1H3
InChIKeyGBOXXKKUMFAANR-UHFFFAOYSA-N
MW364.51 g/mol
LogP1.76
Rot. Bonds4

About 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one

1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one (PubChem CID 166276653) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one
PubChem CID166276653
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCC2(CCCC2N)CC1
InChIInChI=1S/C19H28N2O3S/c1-25(23,24)16(14-15-6-3-2-4-7-15)18(22)21-12-10-19(11-13-21)9-5-8-17(19)20/h2-4,6-7,16-17H,5,8-14,20H2,1H3
InChIKeyGBOXXKKUMFAANR-UHFFFAOYSA-N
XLogP1.76
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one?
The IUPAC name of 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one (CID 166276653) is 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one is CS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCC2(CCCC2N)CC1.
What is the InChIKey of 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one?
The InChIKey is GBOXXKKUMFAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-25(23,24)16(14-15-6-3-2-4-7-15)18(22)21-12-10-19(11-13-21)9-5-8-17(19)20/h2-4,6-7,16-17H,5,8-14,20H2,1H3.
What are the key properties of 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one?
1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one has a molecular weight of 364.51 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one is sourced from PubChem (CID 166276653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).