1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone

C35H43N3O4S — CID 170419374

About 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone

1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone (PubChem CID 170419374) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 170419374
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone
• SMILES: CC(=O)C1CC2(C1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2
• InChI: InChI=1S/C35H43N3O4S/c1-21-9-7-10-22(2)31(21)29-14-30-37-33(36-29)38-43(40,41)28-12-8-11-24(13-28)32(27(20-42-30)15-34(4,5)6)26-18-35(19-26)16-25(17-35)23(3)39/h7-14,25-27,32H,15-20H2,1-6H3,(H,36,37,38)/t25?,26?,27-,32?,35?/m1/s1
• InChIKey: CHXLRIMHSLHLOF-AAWXWABQSA-N
• XLogP: 7.49
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone (CID 170419374) is 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone is CC(=O)C1CC2(C1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2.

What is the InChIKey of 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone?

The InChIKey is CHXLRIMHSLHLOF-AAWXWABQSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-21-9-7-10-22(2)31(21)29-14-30-37-33(36-29)38-43(40,41)28-12-8-11-24(13-28)32(27(20-42-30)15-34(4,5)6)26-18-35(19-26)16-25(17-35)23(3)39/h7-14,25-27,32H,15-20H2,1-6H3,(H,36,37,38)/t25?,26?,27-,32?,35?/m1/s1.

What are the key properties of 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone?

1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone has a molecular weight of 601.81 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]spiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 170419374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).