12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C26H33N4O2S+ — CID 2128515

About 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 2128515) has the molecular formula C26H33N4O2S+ and a molecular weight of 465.64 g/mol. Its IUPAC name is 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

• Compound Name: 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
• PubChem CID: 2128515
• Molecular Formula: C26H33N4O2S+
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.23
• IUPAC Name: 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
• SMILES: COc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCCC3)nc3sc4c(c13)CCC4)CC2
• InChI: InChI=1S/C26H32N4O2S/c1-31-20-13-17-9-12-30(15-18(17)14-21(20)32-2)25-24-19-7-6-8-22(19)33-26(24)28-23(27-25)16-29-10-4-3-5-11-29/h13-14H,3-12,15-16H2,1-2H3/p+1
• InChIKey: JFUQFWGGJPZUQL-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 51.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?

The IUPAC name of 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 2128515) is 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

What is the SMILES notation for 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?

The canonical SMILES for 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is COc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCCC3)nc3sc4c(c13)CCC4)CC2.

What is the InChIKey of 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?

The InChIKey is JFUQFWGGJPZUQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O2S/c1-31-20-13-17-9-12-30(15-18(17)14-21(20)32-2)25-24-19-7-6-8-22(19)33-26(24)28-23(27-25)16-29-10-4-3-5-11-29/h13-14H,3-12,15-16H2,1-2H3/p+1.

What are the key properties of 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?

12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 465.64 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 2128515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).