8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C21H24N6O4S2 — CID 72707060

IUPAC8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(S(C)(=O)=O)CC4)sc32)cc1
InChIInChI=1S/C21H24N6O4S2/c1-31-16-5-3-15(4-6-16)12-26-20-18(19-22-14-23-27(19)21(26)28)11-17(32-20)13-24-7-9-25(10-8-24)33(2,29)30/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyUUVLSPFIRUMMMJ-UHFFFAOYSA-N
MW488.60 g/mol
LogP1.24
Rot. Bonds6

About 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 72707060) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID72707060
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC Name8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(S(C)(=O)=O)CC4)sc32)cc1
InChIInChI=1S/C21H24N6O4S2/c1-31-16-5-3-15(4-6-16)12-26-20-18(19-22-14-23-27(19)21(26)28)11-17(32-20)13-24-7-9-25(10-8-24)33(2,29)30/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyUUVLSPFIRUMMMJ-UHFFFAOYSA-N
XLogP1.24
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Related Compounds

11-[[(2,2-dimethyloxan-4-yl)-ethylamino]methyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692758
11-(aminomethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 138659664
CID 159485485
CID 159485485
11-(1,3-dihydroisoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157422017
11-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157053027
[2,2,2-trifluoro-1-[8-[(4-methoxyphenyl)methyl]-7-oxo-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]ethyl] methanesulfonate
CID 118115349
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
11-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123585077
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 72707060) is 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(S(C)(=O)=O)CC4)sc32)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is UUVLSPFIRUMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-31-16-5-3-15(4-6-16)12-26-20-18(19-22-14-23-27(19)21(26)28)11-17(32-20)13-24-7-9-25(10-8-24)33(2,29)30/h3-6,11,14H,7-10,12-13H2,1-2H3.
What are the key properties of 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 488.60 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 72707060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).