(11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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

C39H48N6O5S — CID 170417960

About (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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

(11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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 (PubChem CID 170417960) has the molecular formula C39H48N6O5S and a molecular weight of 712.92 g/mol. Its IUPAC name is (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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.

Molecular Properties

• Compound Name: (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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
• PubChem CID: 170417960
• Molecular Formula: C39H48N6O5S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.34
• IUPAC Name: (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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
• SMILES: Cc1c2nc(nc1-c1ccccc1C(C)(C)C)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCOCC3)cn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C39H48N6O5S/c1-26-34(32-13-8-9-14-33(32)39(5,6)7)41-37-42-35(26)50-25-30(22-38(2,3)4)45(36(46)27-11-10-12-31(21-27)51(47,48)43-37)24-28-15-16-29(23-40-28)44-17-19-49-20-18-44/h8-16,21,23,30H,17-20,22,24-25H2,1-7H3,(H,41,42,43)/t30-/m1/s1
• InChIKey: HYTZONLGPLRWHE-SSEXGKCCSA-N
• XLogP: 6.62
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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?

The IUPAC name of (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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 (CID 170417960) is (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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.

What is the SMILES notation for (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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?

The canonical SMILES for (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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 is Cc1c2nc(nc1-c1ccccc1C(C)(C)C)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCOCC3)cn1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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?

The InChIKey is HYTZONLGPLRWHE-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H48N6O5S/c1-26-34(32-13-8-9-14-33(32)39(5,6)7)41-37-42-35(26)50-25-30(22-38(2,3)4)45(36(46)27-11-10-12-31(21-27)51(47,48)43-37)24-28-15-16-29(23-40-28)44-17-19-49-20-18-44/h8-16,21,23,30H,17-20,22,24-25H2,1-7H3,(H,41,42,43)/t30-/m1/s1.

What are the key properties of (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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?

(11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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 has a molecular weight of 712.92 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2-tert-butylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-[(5-morpholin-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 is sourced from PubChem (CID 170417960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).