1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone

C16H23N3O4S — CID 110156144

IUPAC1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)N1CCC[C@@]12CCN(C(=O)Cc1cccnc1)C[C@@H]2O
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-8-3-5-16(19)6-9-18(12-14(16)20)15(21)10-13-4-2-7-17-11-13/h2,4,7,11,14,20H,3,5-6,8-10,12H2,1H3/t14-,16-/m0/s1
InChIKeyCBMKPBVLHNGKSO-HOCLYGCPSA-N
MW353.44 g/mol
LogP0.01
Rot. Bonds3

About 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone

1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone (PubChem CID 110156144) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone
PubChem CID110156144
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone
SMILESCS(=O)(=O)N1CCC[C@@]12CCN(C(=O)Cc1cccnc1)C[C@@H]2O
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-8-3-5-16(19)6-9-18(12-14(16)20)15(21)10-13-4-2-7-17-11-13/h2,4,7,11,14,20H,3,5-6,8-10,12H2,1H3/t14-,16-/m0/s1
InChIKeyCBMKPBVLHNGKSO-HOCLYGCPSA-N
XLogP0.01
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
CID 131911352
[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(5-methyl-3-pyridinyl)methanone
CID 110156170
[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110156174
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
1-[2-(hydroxymethyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 81208117
1-(4-pyrazol-1-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 110468074
1-[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 110114410
(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
1-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 95829700
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone (CID 110156144) is 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone is CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)Cc1cccnc1)C[C@@H]2O.
What is the InChIKey of 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone?
The InChIKey is CBMKPBVLHNGKSO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(22,23)19-8-3-5-16(19)6-9-18(12-14(16)20)15(21)10-13-4-2-7-17-11-13/h2,4,7,11,14,20H,3,5-6,8-10,12H2,1H3/t14-,16-/m0/s1.
What are the key properties of 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone?
1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone has a molecular weight of 353.44 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 110156144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).