13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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

C24H28N8O3S — CID 155287286

IUPAC13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H28N8O3S/c1-14-26-20-22(34)29(3)18-13-25-24(28-21(18)30(4)23(20)36-14)27-17-7-6-16(12-19(17)35-5)32-10-8-31(9-11-32)15(2)33/h6-7,12-13H,8-11H2,1-5H3,(H,25,27,28)
InChIKeyJPBVBBKKDPZRAS-UHFFFAOYSA-N
MW508.61 g/mol
LogP3.02
Rot. Bonds4

About 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 155287286) has the molecular formula C24H28N8O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 CID155287286
Molecular FormulaC24H28N8O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H28N8O3S/c1-14-26-20-22(34)29(3)18-13-25-24(28-21(18)30(4)23(20)36-14)27-17-7-6-16(12-19(17)35-5)32-10-8-31(9-11-32)15(2)33/h6-7,12-13H,8-11H2,1-5H3,(H,25,27,28)
InChIKeyJPBVBBKKDPZRAS-UHFFFAOYSA-N
XLogP3.02
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 155287286) is 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 JPBVBBKKDPZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S/c1-14-26-20-22(34)29(3)18-13-25-24(28-21(18)30(4)23(20)36-14)27-17-7-6-16(12-19(17)35-5)32-10-8-31(9-11-32)15(2)33/h6-7,12-13H,8-11H2,1-5H3,(H,25,27,28).
What are the key properties of 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 508.61 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-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 155287286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).