12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C37H43N7O2S — CID 167012845

About 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 167012845) has the molecular formula C37H43N7O2S and a molecular weight of 649.87 g/mol. Its IUPAC name is 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 167012845
• Molecular Formula: C37H43N7O2S
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.32
• IUPAC Name: 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)C(C1CCCCC1)CO2
• InChI: InChI=1S/C37H43N7O2S/c1-24-10-7-11-25(2)35(24)31-19-34-41-37(40-31)42-47-30-17-8-14-27(18-30)36(45)44(32(23-46-34)26-12-5-4-6-13-26)22-28-20-38-21-33(39-28)43(3)29-15-9-16-29/h7-8,10-11,14,17-21,26,29,32H,4-6,9,12-13,15-16,22-23H2,1-3H3,(H,40,41,42)
• InChIKey: MHCAKFDFZLUEHM-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 167012845) is 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)C(C1CCCCC1)CO2.

What is the InChIKey of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is MHCAKFDFZLUEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O2S/c1-24-10-7-11-25(2)35(24)31-19-34-41-37(40-31)42-47-30-17-8-14-27(18-30)36(45)44(32(23-46-34)26-12-5-4-6-13-26)22-28-20-38-21-33(39-28)43(3)29-15-9-16-29/h7-8,10-11,14,17-21,26,29,32H,4-6,9,12-13,15-16,22-23H2,1-3H3,(H,40,41,42).

What are the key properties of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 649.87 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-cyclohexyl-6-(2,6-dimethylphenyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 167012845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).