2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol

C25H32ClN7OS — CID 123955659

About 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol (PubChem CID 123955659) has the molecular formula C25H32ClN7OS and a molecular weight of 514.10 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol
• PubChem CID: 123955659
• Molecular Formula: C25H32ClN7OS
• Molecular Weight: 514.10 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(O)NCN1CCN(C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C25H32ClN7OS/c1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-21(34)27-14-32-11-9-31(4)10-12-32/h5-8,20-21,27,34H,9-14H2,1-4H3
• InChIKey: CGTJPPOEUDKWQS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 81.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.10
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol?

The IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol (CID 123955659) is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol?

The canonical SMILES for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(O)NCN1CCN(C)CC1)c1nnc(C)n1-2.

What is the InChIKey of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol?

The InChIKey is CGTJPPOEUDKWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7OS/c1-15-16(2)35-25-22(15)23(18-5-7-19(26)8-6-18)28-20(24-30-29-17(3)33(24)25)13-21(34)27-14-32-11-9-31(4)10-12-32/h5-8,20-21,27,34H,9-14H2,1-4H3.

What are the key properties of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol?

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol has a molecular weight of 514.10 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(4-methylpiperazin-1-yl)methylamino]ethanol is sourced from PubChem (CID 123955659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).