[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone

C15H22N4O4S — CID 110156174

IUPAC[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C15H22N4O4S/c1-11-12(8-16-10-17-11)14(21)18-7-5-15(13(20)9-18)4-3-6-19(15)24(2,22)23/h8,10,13,20H,3-7,9H2,1-2H3/t13-,15-/m0/s1
InChIKeyUPCKNWMUJSYHGE-ZFWWWQNUSA-N
MW354.43 g/mol
LogP-0.21
Rot. Bonds2

About [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone

[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 110156174) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID110156174
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C15H22N4O4S/c1-11-12(8-16-10-17-11)14(21)18-7-5-15(13(20)9-18)4-3-6-19(15)24(2,22)23/h8,10,13,20H,3-7,9H2,1-2H3/t13-,15-/m0/s1
InChIKeyUPCKNWMUJSYHGE-ZFWWWQNUSA-N
XLogP-0.21
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(5-methyl-3-pyridinyl)methanone
CID 110156170
(4-methylpyrimidin-5-yl)-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]methanone
CID 92632719
1-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]ethanone
CID 110850335
1-[(3R,4R)-4-hydroxy-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidine-2,4-dione
CID 110146830
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70731143
1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836281
(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone
CID 154870652
(5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(4-methylpyrimidin-5-yl)methanone
CID 74240903
(4-methylpyrimidin-5-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124553964
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95382852
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone (CID 110156174) is [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1.
What is the InChIKey of [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is UPCKNWMUJSYHGE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-11-12(8-16-10-17-11)14(21)18-7-5-15(13(20)9-18)4-3-6-19(15)24(2,22)23/h8,10,13,20H,3-7,9H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone?
[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 354.43 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110156174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).