4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C45H50F3N11S — CID 177318997

About 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 177318997) has the molecular formula C45H50F3N11S and a molecular weight of 834.03 g/mol. Its IUPAC name is 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 177318997
• Molecular Formula: C45H50F3N11S
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.39
• IUPAC Name: 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCN(c5ccc(C6c7ccc8[nH]ncc8c7CCN6CC(F)(F)F)nc5)CC4)CC3)cc1)=NC(C)c1nnc(C)n1-2
• InChI: InChI=1S/C45H50F3N11S/c1-27-29(3)60-44-40(27)41(51-28(2)43-54-52-30(4)59(43)44)32-5-7-33(8-6-32)56-16-13-31(14-17-56)25-55-19-21-57(22-20-55)34-9-11-39(49-23-34)42-36-10-12-38-37(24-50-53-38)35(36)15-18-58(42)26-45(46,47)48/h5-12,23-24,28,31,42H,13-22,25-26H2,1-4H3,(H,50,53)
• InChIKey: MVBCWBDABNGBFQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 177318997) is 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(N3CCC(CN4CCN(c5ccc(C6c7ccc8[nH]ncc8c7CCN6CC(F)(F)F)nc5)CC4)CC3)cc1)=NC(C)c1nnc(C)n1-2.

What is the InChIKey of 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is MVBCWBDABNGBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N11S/c1-27-29(3)60-44-40(27)41(51-28(2)43-54-52-30(4)59(43)44)32-5-7-33(8-6-32)56-16-13-31(14-17-56)25-55-19-21-57(22-20-55)34-9-11-39(49-23-34)42-36-10-12-38-37(24-50-53-38)35(36)15-18-58(42)26-45(46,47)48/h5-12,23-24,28,31,42H,13-22,25-26H2,1-4H3,(H,50,53).

What are the key properties of 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 834.03 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,9,13-tetramethyl-7-[4-[4-[[4-[6-[7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 177318997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).