10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C22H22N4O2S — CID 20886148

IUPAC10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3sc(C)cc3n12
InChIInChI=1S/C22H22N4O2S/c1-3-20-23-25(22(28)18-11-19-17(26(18)20)10-14(2)29-19)13-21(27)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeyYXELPFHLUDMOIG-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.17
Rot. Bonds3

About 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 20886148) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID20886148
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3sc(C)cc3n12
InChIInChI=1S/C22H22N4O2S/c1-3-20-23-25(22(28)18-11-19-17(26(18)20)10-14(2)29-19)13-21(27)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10-11H,3,8-9,12-13H2,1-2H3
InChIKeyYXELPFHLUDMOIG-UHFFFAOYSA-N
XLogP3.17
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Related Compounds

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893463
ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
CID 45106339
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
N-tert-butyl-2-(4,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669683
2-(diethylaminomethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 17454576
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 5308755
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53199382
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one
CID 78578303

Frequently Asked Questions

What is the IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 20886148) is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is CCc1nn(CC(=O)N2CCc3ccccc3C2)c(=O)c2cc3sc(C)cc3n12.
What is the InChIKey of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is YXELPFHLUDMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-20-23-25(22(28)18-11-19-17(26(18)20)10-14(2)29-19)13-21(27)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10-11H,3,8-9,12-13H2,1-2H3.
What are the key properties of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 406.51 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 20886148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).