(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C41H48N6O3S — CID 170412523

About (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170412523) has the molecular formula C41H48N6O3S and a molecular weight of 704.94 g/mol. Its IUPAC name is (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170412523
• Molecular Formula: C41H48N6O3S
• Molecular Weight: 704.94 g/mol
• Exact Mass: 704.35
• IUPAC Name: (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(c1cnn(C3CCN(Cc4ccccc4)CC3)c1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C41H48N6O3S/c1-28-11-9-12-29(2)38(28)36-22-37-44-40(43-36)45-51(48,49)35-16-10-15-31(21-35)39(32(27-50-37)23-41(3,4)5)33-24-42-47(26-33)34-17-19-46(20-18-34)25-30-13-7-6-8-14-30/h6-16,21-22,24,26,32,34,39H,17-20,23,25,27H2,1-5H3,(H,43,44,45)/t32-,39?/m1/s1
• InChIKey: MSFJYIZFGAWOTJ-SRWYJSBPSA-N
• XLogP: 8.17
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.94
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170412523) is (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(c1cnn(C3CCN(Cc4ccccc4)CC3)c1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is MSFJYIZFGAWOTJ-SRWYJSBPSA-N. The full InChI is InChI=1S/C41H48N6O3S/c1-28-11-9-12-29(2)38(28)36-22-37-44-40(43-36)45-51(48,49)35-16-10-15-31(21-35)39(32(27-50-37)23-41(3,4)5)33-24-42-47(26-33)34-17-19-46(20-18-34)25-30-13-7-6-8-14-30/h6-16,21-22,24,26,32,34,39H,17-20,23,25,27H2,1-5H3,(H,43,44,45)/t32-,39?/m1/s1.

What are the key properties of (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 704.94 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170412523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).