7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide

C26H33ClN6O4S — CID 145320281

About 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide

7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide (PubChem CID 145320281) has the molecular formula C26H33ClN6O4S and a molecular weight of 561.11 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
• PubChem CID: 145320281
• Molecular Formula: C26H33ClN6O4S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.20
• IUPAC Name: 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
• SMILES: CNCCOCCOCCOCCNC(=O)c1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C26H33ClN6O4S/c1-17-22-23(19-4-6-20(27)7-5-19)30-16-21-32-31-18(2)33(21)26(22)38-24(17)25(34)29-9-11-36-13-15-37-14-12-35-10-8-28-3/h4-7,28H,8-16H2,1-3H3,(H,29,34)
• InChIKey: VEWXVZQFAZKATK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide?

The IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide (CID 145320281) is 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide.

What is the SMILES notation for 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide?

The canonical SMILES for 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide is CNCCOCCOCCOCCNC(=O)c1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide?

The InChIKey is VEWXVZQFAZKATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O4S/c1-17-22-23(19-4-6-20(27)7-5-19)30-16-21-32-31-18(2)33(21)26(22)38-24(17)25(34)29-9-11-36-13-15-37-14-12-35-10-8-28-3/h4-7,28H,8-16H2,1-3H3,(H,29,34).

What are the key properties of 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide?

7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide has a molecular weight of 561.11 g/mol, XLogP of 2.95, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide is sourced from PubChem (CID 145320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).