6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride

C23H26ClN5O2S — CID 11677183

IUPAC6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C)c12.Cl
InChIInChI=1S/C23H25N5O2S.ClH/c1-4-30-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-14(2)13-17(25-22(18)31-20)15-5-7-16(29-3)8-6-15;/h5-8,13,24H,4,9-12H2,1-3H3;1H
InChIKeyVSRJGKACHKYHHA-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.45
Rot. Bonds5

About 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride

6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride (PubChem CID 11677183) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride.

Molecular Properties

Compound Name6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
PubChem CID11677183
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C)c12.Cl
InChIInChI=1S/C23H25N5O2S.ClH/c1-4-30-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-14(2)13-17(25-22(18)31-20)15-5-7-16(29-3)8-6-15;/h5-8,13,24H,4,9-12H2,1-3H3;1H
InChIKeyVSRJGKACHKYHHA-UHFFFAOYSA-N
XLogP4.45
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The IUPAC name of 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride (CID 11677183) is 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride.
What is the SMILES notation for 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The canonical SMILES for 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C)c12.Cl.
What is the InChIKey of 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The InChIKey is VSRJGKACHKYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.ClH/c1-4-30-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-14(2)13-17(25-22(18)31-20)15-5-7-16(29-3)8-6-15;/h5-8,13,24H,4,9-12H2,1-3H3;1H.
What are the key properties of 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-11-(4-methoxyphenyl)-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride is sourced from PubChem (CID 11677183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).