(11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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

C34H43N5O5S — CID 163245311

About (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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

(11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 163245311) has the molecular formula C34H43N5O5S and a molecular weight of 633.82 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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: (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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: 163245311
• Molecular Formula: C34H43N5O5S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.30
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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: COCCN1CC2(CC(N3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)C)C2)C1
• InChI: InChI=1S/C34H43N5O5S/c1-22(2)14-26-19-44-30-16-29(31-23(3)8-6-9-24(31)4)35-33(36-30)37-45(41,42)28-11-7-10-25(15-28)32(40)39(26)27-17-34(18-27)20-38(21-34)12-13-43-5/h6-11,15-16,22,26-27H,12-14,17-21H2,1-5H3,(H,35,36,37)/t26-/m1/s1
• InChIKey: AVJYCMPGPGRCMA-AREMUKBSSA-N
• XLogP: 4.92
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 163245311) is (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 COCCN1CC2(CC(N3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)C)C2)C1.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 AVJYCMPGPGRCMA-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43N5O5S/c1-22(2)14-26-19-44-30-16-29(31-23(3)8-6-9-24(31)4)35-33(36-30)37-45(41,42)28-11-7-10-25(15-28)32(40)39(26)27-17-34(18-27)20-38(21-34)12-13-43-5/h6-11,15-16,22,26-27H,12-14,17-21H2,1-5H3,(H,35,36,37)/t26-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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?

(11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 633.82 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-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 163245311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).