8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C29H32N6O3S — CID 67979706

IUPAC8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CNC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C29H32N6O3S/c1-20-8-10-24(11-9-20)39(37,38)35-18-23(25-6-4-5-7-26(25)35)17-34-19-30-29(27(34)36)12-14-33(15-13-29)28-31-21(2)16-22(3)32-28/h4-11,16,18,30H,12-15,17,19H2,1-3H3
InChIKeyYMLKUOAHOGCEBO-UHFFFAOYSA-N
MW544.68 g/mol
LogP3.52
Rot. Bonds5

About 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 67979706) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID67979706
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CNC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C29H32N6O3S/c1-20-8-10-24(11-9-20)39(37,38)35-18-23(25-6-4-5-7-26(25)35)17-34-19-30-29(27(34)36)12-14-33(15-13-29)28-31-21(2)16-22(3)32-28/h4-11,16,18,30H,12-15,17,19H2,1-3H3
InChIKeyYMLKUOAHOGCEBO-UHFFFAOYSA-N
XLogP3.52
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 67979706) is 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1ccc(S(=O)(=O)n2cc(CN3CNC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c3ccccc32)cc1.
What is the InChIKey of 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YMLKUOAHOGCEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-20-8-10-24(11-9-20)39(37,38)35-18-23(25-6-4-5-7-26(25)35)17-34-19-30-29(27(34)36)12-14-33(15-13-29)28-31-21(2)16-22(3)32-28/h4-11,16,18,30H,12-15,17,19H2,1-3H3.
What are the key properties of 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 544.68 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-dimethylpyrimidin-2-yl)-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 67979706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).