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

C24H27N5O3S — CID 11532808

IUPAC11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(C)c3c2n1
InChIInChI=1S/C24H27N5O3S/c1-5-32-24-27-20-19-14(2)12-16(15-6-7-17(30-3)18(13-15)31-4)26-23(19)33-21(20)22(28-24)29-10-8-25-9-11-29/h6-7,12-13,25H,5,8-11H2,1-4H3
InChIKeyUPHSZMJBQVQXRB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.04
Rot. Bonds6

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

11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11532808) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11532808
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(C)c3c2n1
InChIInChI=1S/C24H27N5O3S/c1-5-32-24-27-20-19-14(2)12-16(15-6-7-17(30-3)18(13-15)31-4)26-23(19)33-21(20)22(28-24)29-10-8-25-9-11-29/h6-7,12-13,25H,5,8-11H2,1-4H3
InChIKeyUPHSZMJBQVQXRB-UHFFFAOYSA-N
XLogP4.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11532808) is 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(C)c3c2n1.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UPHSZMJBQVQXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-5-32-24-27-20-19-14(2)12-16(15-6-7-17(30-3)18(13-15)31-4)26-23(19)33-21(20)22(28-24)29-10-8-25-9-11-29/h6-7,12-13,25H,5,8-11H2,1-4H3.
What are the key properties of 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 465.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-4-ethoxy-13-methyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11532808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).