12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C39H49N7O5S — CID 163244307

About 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 163244307) has the molecular formula C39H49N7O5S and a molecular weight of 727.93 g/mol. Its IUPAC name is 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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: 163244307
• Molecular Formula: C39H49N7O5S
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.35
• IUPAC Name: 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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: COCCN(c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OCC2CC(C)(C)C)n1)C1CCCC1
• InChI: InChI=1S/C39H49N7O5S/c1-26-11-9-12-27(2)36(26)33-20-35-43-38(42-33)44-52(48,49)32-16-10-13-28(19-32)37(47)46(31(25-51-35)21-39(3,4)5)24-29-22-40-23-34(41-29)45(17-18-50-6)30-14-7-8-15-30/h9-13,16,19-20,22-23,30-31H,7-8,14-15,17-18,21,24-25H2,1-6H3,(H,42,43,44)
• InChIKey: RRJOCTYPKPODPQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 163244307) is 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 COCCN(c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OCC2CC(C)(C)C)n1)C1CCCC1.

What is the InChIKey of 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 RRJOCTYPKPODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O5S/c1-26-11-9-12-27(2)36(26)33-20-35-43-38(42-33)44-52(48,49)32-16-10-13-28(19-32)37(47)46(31(25-51-35)21-39(3,4)5)24-29-22-40-23-34(41-29)45(17-18-50-6)30-14-7-8-15-30/h9-13,16,19-20,22-23,30-31H,7-8,14-15,17-18,21,24-25H2,1-6H3,(H,42,43,44).

What are the key properties of 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 727.93 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[6-[cyclopentyl(2-methoxyethyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-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 163244307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).