9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C25H32N8O3S — CID 164834452

About 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 164834452) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 Name: 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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: 164834452
• Molecular Formula: C25H32N8O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.23
• IUPAC Name: 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• SMILES: CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc21
• InChI: InChI=1S/C25H32N8O3S/c1-5-33-19-15-26-25(29-22(19)31(4)24-21(23(33)35)27-16(2)37-24)28-18-7-6-17(14-20(18)36-13-12-34)32-10-8-30(3)9-11-32/h6-7,14-15,34H,5,8-13H2,1-4H3,(H,26,28,29)
• InChIKey: DDGMWHNOJIMDOC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 164834452) is 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc21.

What is the InChIKey of 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 DDGMWHNOJIMDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-5-33-19-15-26-25(29-22(19)31(4)24-21(23(33)35)27-16(2)37-24)28-18-7-6-17(14-20(18)36-13-12-34)32-10-8-30(3)9-11-32/h6-7,14-15,34H,5,8-13H2,1-4H3,(H,26,28,29).

What are the key properties of 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 524.65 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 164834452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).