3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one

C17H26N4O3S — CID 131696704

IUPAC3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC2(CCN(c3cncnc3)CC2)C1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)10-3-16(22)21-7-2-4-17(13-21)5-8-20(9-6-17)15-11-18-14-19-12-15/h11-12,14H,2-10,13H2,1H3
InChIKeyYWMCOFLKMWZPFE-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.12
Rot. Bonds4

About 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one

3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one (PubChem CID 131696704) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one
PubChem CID131696704
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC2(CCN(c3cncnc3)CC2)C1
InChIInChI=1S/C17H26N4O3S/c1-25(23,24)10-3-16(22)21-7-2-4-17(13-21)5-8-20(9-6-17)15-11-18-14-19-12-15/h11-12,14H,2-10,13H2,1H3
InChIKeyYWMCOFLKMWZPFE-UHFFFAOYSA-N
XLogP1.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
CID 95627824
(5-cyclopropyl-1,2-oxazol-3-yl)-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 131696490
1-(5-azaspiro[2.5]octan-5-yl)butan-1-one
CID 130890888
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495
N-[3-[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-3-oxopropyl]methanesulfonamide
CID 95225447
1-(6-azaspiro[3.5]nonan-6-yl)-2-hydroxyethanone
CID 130643020
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one (CID 131696704) is 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one is CS(=O)(=O)CCC(=O)N1CCCC2(CCN(c3cncnc3)CC2)C1.
What is the InChIKey of 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one?
The InChIKey is YWMCOFLKMWZPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-25(23,24)10-3-16(22)21-7-2-4-17(13-21)5-8-20(9-6-17)15-11-18-14-19-12-15/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one?
3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one has a molecular weight of 366.49 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one is sourced from PubChem (CID 131696704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).