4-[2-[4-(2,5-dimethoxyphenyl)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

C24H31N5O3S — CID 22464614

IUPAC4-[2-[4-(2,5-dimethoxyphenyl)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
SMILESCOc1ccc(OC)c(N2CCN(CCn3cnc4sc5c(c4c3=O)CCN(C)C5)CC2)c1
InChIInChI=1S/C24H31N5O3S/c1-26-7-6-18-21(15-26)33-23-22(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-14-17(31-2)4-5-20(19)32-3/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyMQMNWSMVVMWOMS-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.29
Rot. Bonds6

About 4-[2-[4-(2,5-dimethoxyphenyl)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

4-[2-[4-(2,5-dimethoxyphenyl)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 (PubChem CID 22464614) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-[4-(2,5-dimethoxyphenyl)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.

Molecular Properties

Compound Name4-[2-[4-(2,5-dimethoxyphenyl)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
PubChem CID22464614
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name4-[2-[4-(2,5-dimethoxyphenyl)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
SMILESCOc1ccc(OC)c(N2CCN(CCn3cnc4sc5c(c4c3=O)CCN(C)C5)CC2)c1
InChIInChI=1S/C24H31N5O3S/c1-26-7-6-18-21(15-26)33-23-22(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-14-17(31-2)4-5-20(19)32-3/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyMQMNWSMVVMWOMS-UHFFFAOYSA-N
XLogP2.29
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-(2,5-dimethoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,5-dimethoxyphenyl)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?
The IUPAC name of 4-[2-[4-(2,5-dimethoxyphenyl)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 22464614) is 4-[2-[4-(2,5-dimethoxyphenyl)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.
What is the SMILES notation for 4-[2-[4-(2,5-dimethoxyphenyl)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?
The canonical SMILES for 4-[2-[4-(2,5-dimethoxyphenyl)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 is COc1ccc(OC)c(N2CCN(CCn3cnc4sc5c(c4c3=O)CCN(C)C5)CC2)c1.
What is the InChIKey of 4-[2-[4-(2,5-dimethoxyphenyl)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?
The InChIKey is MQMNWSMVVMWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-26-7-6-18-21(15-26)33-23-22(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-14-17(31-2)4-5-20(19)32-3/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of 4-[2-[4-(2,5-dimethoxyphenyl)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?
4-[2-[4-(2,5-dimethoxyphenyl)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 has a molecular weight of 469.61 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,5-dimethoxyphenyl)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 is sourced from PubChem (CID 22464614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).