6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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

C37H44N4O4S — CID 170415207

About 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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

6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 170415207) has the molecular formula C37H44N4O4S and a molecular weight of 640.85 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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: 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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: 170415207
• Molecular Formula: C37H44N4O4S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.31
• IUPAC Name: 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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(C1CCC1c1ccc(OC(C)C)cn1)C(CC(C)C)CO2
• InChI: InChI=1S/C37H44N4O4S/c1-22(2)17-27-21-44-34-19-33(35-24(5)9-7-10-25(35)6)39-37(40-34)41-46(42,43)29-12-8-11-26(18-29)36(27)31-15-14-30(31)32-16-13-28(20-38-32)45-23(3)4/h7-13,16,18-20,22-23,27,30-31,36H,14-15,17,21H2,1-6H3,(H,39,40,41)
• InChIKey: ZRXKMTMQUXAFGX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 170415207) is 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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(C1CCC1c1ccc(OC(C)C)cn1)C(CC(C)C)CO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 ZRXKMTMQUXAFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4S/c1-22(2)17-27-21-44-34-19-33(35-24(5)9-7-10-25(35)6)39-37(40-34)41-46(42,43)29-12-8-11-26(18-29)36(27)31-15-14-30(31)32-16-13-28(20-38-32)45-23(3)4/h7-13,16,18-20,22-23,27,30-31,36H,14-15,17,21H2,1-6H3,(H,39,40,41).

What are the key properties of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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?

6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 640.85 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 170415207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).