8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione

C21H25N5O3S — CID 648699

IUPAC8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O3S/c1-4-11-26-17-18(23(2)21(29)24(3)19(17)28)22-20(26)30-13-16(27)25-12-7-9-14-8-5-6-10-15(14)25/h5-6,8,10H,4,7,9,11-13H2,1-3H3
InChIKeyVGLOKHLAJCEORF-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.92
Rot. Bonds5

About 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione

8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 648699) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID648699
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O3S/c1-4-11-26-17-18(23(2)21(29)24(3)19(17)28)22-20(26)30-13-16(27)25-12-7-9-14-8-5-6-10-15(14)25/h5-6,8,10H,4,7,9,11-13H2,1-3H3
InChIKeyVGLOKHLAJCEORF-UHFFFAOYSA-N
XLogP1.92
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione with MolForge

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
8-(p-Aminobenzyl)-caffeine
CID 21552
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(4-morpholinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663964

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione (CID 648699) is 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is VGLOKHLAJCEORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-11-26-17-18(23(2)21(29)24(3)19(17)28)22-20(26)30-13-16(27)25-12-7-9-14-8-5-6-10-15(14)25/h5-6,8,10H,4,7,9,11-13H2,1-3H3.
What are the key properties of 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 427.53 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 648699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).