6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C25H25N7OS — CID 59755112

About 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 59755112) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 59755112
• Molecular Formula: C25H25N7OS
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.18
• IUPAC Name: 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4cc[nH]c4)cc3)nc(C)c12
• InChI: InChI=1S/C25H25N7OS/c1-3-33-23-21-20(29-25(31-23)32-12-10-26-11-13-32)19-15(2)28-22(30-24(19)34-21)17-6-4-16(5-7-17)18-8-9-27-14-18/h4-9,14,26-27H,3,10-13H2,1-2H3
• InChIKey: KDTMGHQBGDFJJG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 59755112) is 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4cc[nH]c4)cc3)nc(C)c12.

What is the InChIKey of 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is KDTMGHQBGDFJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-3-33-23-21-20(29-25(31-23)32-12-10-26-11-13-32)19-15(2)28-22(30-24(19)34-21)17-6-4-16(5-7-17)18-8-9-27-14-18/h4-9,14,26-27H,3,10-13H2,1-2H3.

What are the key properties of 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 471.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-13-methyl-4-piperazin-1-yl-11-[4-(1H-pyrrol-3-yl)phenyl]-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 59755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).