1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

C39H52N4O5S — CID 170418159

About 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone

1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 170418159) has the molecular formula C39H52N4O5S and a molecular weight of 688.94 g/mol. Its IUPAC name is 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
• PubChem CID: 170418159
• Molecular Formula: C39H52N4O5S
• Molecular Weight: 688.94 g/mol
• Exact Mass: 688.37
• IUPAC Name: 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C(=O)COC(C)(C)C)CC3)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C39H52N4O5S/c1-25(2)18-29-23-47-33-20-32(35-26(3)10-8-11-27(35)4)40-37(41-33)42-49(45,46)31-13-9-12-28(19-31)36(29)30-21-39(22-30)14-16-43(17-15-39)34(44)24-48-38(5,6)7/h8-13,19-20,25,29-30,36H,14-18,21-24H2,1-7H3,(H,40,41,42)/t29-,36?/m1/s1
• InChIKey: ICBUWGCLJHMHMF-NDPHRHSWSA-N
• XLogP: 7.53
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.94
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?

The IUPAC name of 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 170418159) is 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone.

What is the SMILES notation for 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?

The canonical SMILES for 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C(=O)COC(C)(C)C)CC3)C1)[C@H](CC(C)C)CO2.

What is the InChIKey of 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?

The InChIKey is ICBUWGCLJHMHMF-NDPHRHSWSA-N. The full InChI is InChI=1S/C39H52N4O5S/c1-25(2)18-29-23-47-33-20-32(35-26(3)10-8-11-27(35)4)40-37(41-33)42-49(45,46)31-13-9-12-28(19-31)36(29)30-21-39(22-30)14-16-43(17-15-39)34(44)24-48-38(5,6)7/h8-13,19-20,25,29-30,36H,14-18,21-24H2,1-7H3,(H,40,41,42)/t29-,36?/m1/s1.

What are the key properties of 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone?

1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 688.94 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 170418159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).