(11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride

C28H36ClN5O4S — CID 169093269

About (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride

(11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride (PubChem CID 169093269) has the molecular formula C28H36ClN5O4S and a molecular weight of 574.15 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride
• PubChem CID: 169093269
• Molecular Formula: C28H36ClN5O4S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.22
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride
• SMILES: CNCCN1C(=O)c2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)C.Cl
• InChI: InChI=1S/C28H35N5O4S.ClH/c1-18(2)14-22-17-37-25-16-24(26-19(3)8-6-9-20(26)4)30-28(31-25)32-38(35,36)23-11-7-10-21(15-23)27(34)33(22)13-12-29-5;/h6-11,15-16,18,22,29H,12-14,17H2,1-5H3,(H,30,31,32);1H/t22-;/m1./s1
• InChIKey: GTNXHGXXOZLNDS-VZYDHVRKSA-N
• XLogP: 4.45
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride (CID 169093269) is (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride is CNCCN1C(=O)c2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)C.Cl.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride?

The InChIKey is GTNXHGXXOZLNDS-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H35N5O4S.ClH/c1-18(2)14-22-17-37-25-16-24(26-19(3)8-6-9-20(26)4)30-28(31-25)32-38(35,36)23-11-7-10-21(15-23)27(34)33(22)13-12-29-5;/h6-11,15-16,18,22,29H,12-14,17H2,1-5H3,(H,30,31,32);1H/t22-;/m1./s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride?

(11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride has a molecular weight of 574.15 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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;hydrochloride is sourced from PubChem (CID 169093269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).