3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

C24H24N6O2S — CID 20899074

IUPAC3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C24H24N6O2S/c1-15-7-6-11-30-22(15)25-16(2)18(23(30)32)13-20-26-27-24(28(20)3)33-14-21(31)29-12-10-17-8-4-5-9-19(17)29/h4-9,11H,10,12-14H2,1-3H3
InChIKeyHDYKXNNKRNUYGW-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.71
Rot. Bonds5

About 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 20899074) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
PubChem CID20899074
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIInChI=1S/C24H24N6O2S/c1-15-7-6-11-30-22(15)25-16(2)18(23(30)32)13-20-26-27-24(28(20)3)33-14-21(31)29-12-10-17-8-4-5-9-19(17)29/h4-9,11H,10,12-14H2,1-3H3
InChIKeyHDYKXNNKRNUYGW-UHFFFAOYSA-N
XLogP2.71
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 20899093
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20899095
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259274
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 1434204
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 20899107

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (CID 20899074) is 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1C.
What is the InChIKey of 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HDYKXNNKRNUYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-15-7-6-11-30-22(15)25-16(2)18(23(30)32)13-20-26-27-24(28(20)3)33-14-21(31)29-12-10-17-8-4-5-9-19(17)29/h4-9,11H,10,12-14H2,1-3H3.
What are the key properties of 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?
3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 460.56 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 20899074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).