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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C54H70ClN9O5S — CID 171638992

About 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171638992) has the molecular formula C54H70ClN9O5S and a molecular weight of 992.73 g/mol. Its IUPAC name is 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171638992
• Molecular Formula: C54H70ClN9O5S
• Molecular Weight: 992.73 g/mol
• Exact Mass: 991.49
• IUPAC Name: 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CC.CCn1c(C#CCNc2ccc(OCCOCCOCCOCCNC(C)=O)cc2)cc2c(NC3CCN(C)CC3)cccc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C35H49N5O5.C17H15ClN4S.C2H6/c1-4-40-31(27-33-34(8-5-9-35(33)40)38-30-14-18-39(3)19-15-30)7-6-16-37-29-10-12-32(13-11-29)45-26-25-44-24-23-43-22-21-42-20-17-36-28(2)41;1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-2/h5,8-13,27,30,37-38H,4,14-26H2,1-3H3,(H,36,41);4-7H,8H2,1-3H3;1-2H3
• InChIKey: KTAFZVZJPOKOIO-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 141.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.73
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 171638992) is 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC.CCn1c(C#CCNc2ccc(OCCOCCOCCOCCNC(C)=O)cc2)cc2c(NC3CCN(C)CC3)cccc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is KTAFZVZJPOKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O5.C17H15ClN4S.C2H6/c1-4-40-31(27-33-34(8-5-9-35(33)40)38-30-14-18-39(3)19-15-30)7-6-16-37-29-10-12-32(13-11-29)45-26-25-44-24-23-43-22-21-42-20-17-36-28(2)41;1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17;1-2/h5,8-13,27,30,37-38H,4,14-26H2,1-3H3,(H,36,41);4-7H,8H2,1-3H3;1-2H3.

What are the key properties of 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 992.73 g/mol, XLogP of 9.48, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171638992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).