11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C25H28N6O3S2 — CID 10279819

IUPAC11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCS(=O)(=O)N1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1
InChIInChI=1S/C25H28N6O3S2/c1-36(33,34)31-9-7-19-21(16-31)35-24-22(19)25(32)30(17-27-24)15-12-28-10-13-29(14-11-28)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
InChIKeyZVCIKZRZEXLTCC-UHFFFAOYSA-N
MW524.67 g/mol
LogP2.15
Rot. Bonds5

About 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 10279819) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID10279819
Molecular FormulaC25H28N6O3S2
Molecular Weight524.67 g/mol
Exact Mass524.17
IUPAC Name11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCS(=O)(=O)N1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1
InChIInChI=1S/C25H28N6O3S2/c1-36(33,34)31-9-7-19-21(16-31)35-24-22(19)25(32)30(17-27-24)15-12-28-10-13-29(14-11-28)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
InChIKeyZVCIKZRZEXLTCC-UHFFFAOYSA-N
XLogP2.15
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
11-[2-(4-chlorophenyl)ethyl]-4-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 150209786
11-ethyl-4-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464671
11-(benzenesulfonyl)-4-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794588
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714
11-(cyclopropylmethyl)-4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 10278669
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15544705
4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22002244
11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794581
11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 70160132
11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464631
4-ethyl-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 22464688

Frequently Asked Questions

What is the IUPAC name of 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 10279819) is 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CS(=O)(=O)N1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1.
What is the InChIKey of 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZVCIKZRZEXLTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c1-36(33,34)31-9-7-19-21(16-31)35-24-22(19)25(32)30(17-27-24)15-12-28-10-13-29(14-11-28)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3.
What are the key properties of 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 524.67 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 10279819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).