(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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

C40H50ClN7O6S — CID 170547884

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 170547884) has the molecular formula C40H50ClN7O6S and a molecular weight of 792.40 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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: 170547884
• Molecular Formula: C40H50ClN7O6S
• Molecular Weight: 792.40 g/mol
• Exact Mass: 791.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N3CCOCC3)cc1N1CCOCC1)[C@H](CC(C)(C)C)CO2.Cl
• InChI: InChI=1S/C40H49N7O6S.ClH/c1-27-8-6-9-28(2)37(27)33-22-36-43-39(42-33)44-54(49,50)32-11-7-10-29(20-32)38(48)47(31(26-53-36)23-40(3,4)5)25-34-35(46-14-18-52-19-15-46)21-30(24-41-34)45-12-16-51-17-13-45;/h6-11,20-22,24,31H,12-19,23,25-26H2,1-5H3,(H,42,43,44);1H/t31-;/m1./s1
• InChIKey: FARQXAVAUSFGAN-JSSVAETHSA-N
• XLogP: 5.89
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.40
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 170547884) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N3CCOCC3)cc1N1CCOCC1)[C@H](CC(C)(C)C)CO2.Cl.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 FARQXAVAUSFGAN-JSSVAETHSA-N. The full InChI is InChI=1S/C40H49N7O6S.ClH/c1-27-8-6-9-28(2)37(27)33-22-36-43-39(42-33)44-54(49,50)32-11-7-10-29(20-32)38(48)47(31(26-53-36)23-40(3,4)5)25-34-35(46-14-18-52-19-15-46)21-30(24-41-34)45-12-16-51-17-13-45;/h6-11,20-22,24,31H,12-19,23,25-26H2,1-5H3,(H,42,43,44);1H/t31-;/m1./s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 792.40 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-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 170547884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).