13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C27H35N7O2S — CID 58751984

About 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 58751984) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

• Compound Name: 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• PubChem CID: 58751984
• Molecular Formula: C27H35N7O2S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.26
• IUPAC Name: 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCN(C)CC3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C27H35N7O2S/c1-33-12-14-34(15-13-33)16-17-36-23-9-7-21(8-10-23)25-20-30-27-31-22-5-4-6-24(19-22)37(28,35)18-3-2-11-29-26(25)32-27/h4-10,19-20,28H,2-3,11-18H2,1H3,(H2,29,30,31,32)
• InChIKey: GNZCYYXLCGUNMG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 106.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The IUPAC name of 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 58751984) is 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

What is the SMILES notation for 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The canonical SMILES for 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OCCN3CCN(C)CC3)cc2)Nc2cccc1c2.

What is the InChIKey of 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

The InChIKey is GNZCYYXLCGUNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-33-12-14-34(15-13-33)16-17-36-23-9-7-21(8-10-23)25-20-30-27-31-22-5-4-6-24(19-22)37(28,35)18-3-2-11-29-26(25)32-27/h4-10,19-20,28H,2-3,11-18H2,1H3,(H2,29,30,31,32).

What are the key properties of 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?

13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 521.69 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 58751984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).