13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C22H26N8O2S — CID 155721845

IUPAC13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C22H26N8O2S/c1-13-25-18-20(31)28(2)16-12-24-22(27-19(16)29(3)21(18)33-13)26-15-6-5-14(11-17(15)32-4)30-9-7-23-8-10-30/h5-6,11-12,23H,7-10H2,1-4H3,(H,24,26,27)
InChIKeyYQAAYQVBJUQXRF-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.76
Rot. Bonds4

About 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155721845) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155721845
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C22H26N8O2S/c1-13-25-18-20(31)28(2)16-12-24-22(27-19(16)29(3)21(18)33-13)26-15-6-5-14(11-17(15)32-4)30-9-7-23-8-10-30/h5-6,11-12,23H,7-10H2,1-4H3,(H,24,26,27)
InChIKeyYQAAYQVBJUQXRF-UHFFFAOYSA-N
XLogP2.76
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155721845) is 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is YQAAYQVBJUQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-13-25-18-20(31)28(2)16-12-24-22(27-19(16)29(3)21(18)33-13)26-15-6-5-14(11-17(15)32-4)30-9-7-23-8-10-30/h5-6,11-12,23H,7-10H2,1-4H3,(H,24,26,27).
What are the key properties of 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 466.57 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methoxy-4-piperazin-1-ylanilino)-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155721845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).