(11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen

C42H54N6O4S — CID 163244056

About (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen

(11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen (PubChem CID 163244056) has the molecular formula C42H54N6O4S and a molecular weight of 739.00 g/mol. Its IUPAC name is (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen.

Molecular Properties

• Compound Name: (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen
• PubChem CID: 163244056
• Molecular Formula: C42H54N6O4S
• Molecular Weight: 739.00 g/mol
• Exact Mass: 738.39
• IUPAC Name: (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N(C)C34CC(C(C)(C)C)(C3)C4)cn1)[C@H](CC(C)(C)C)CO2.[H][H]
• InChI: InChI=1S/C42H52N6O4S.H2/c1-27-12-10-13-28(2)36(27)34-19-35-45-38(44-34)46-53(50,51)33-15-11-14-29(18-33)37(49)48(32(23-52-35)20-39(3,4)5)22-30-16-17-31(21-43-30)47(9)42-24-41(25-42,26-42)40(6,7)8;/h10-19,21,32H,20,22-26H2,1-9H3,(H,44,45,46);1H/t32-,41?,42?;/m1./s1
• InChIKey: KECQLVNBYKLGRS-ZESLXPSKSA-N
• XLogP: 8.45
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.00
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen?

The IUPAC name of (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen (CID 163244056) is (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen.

What is the SMILES notation for (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen?

The canonical SMILES for (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N(C)C34CC(C(C)(C)C)(C3)C4)cn1)[C@H](CC(C)(C)C)CO2.[H][H].

What is the InChIKey of (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen?

The InChIKey is KECQLVNBYKLGRS-ZESLXPSKSA-N. The full InChI is InChI=1S/C42H52N6O4S.H2/c1-27-12-10-13-28(2)36(27)34-19-35-45-38(44-34)46-53(50,51)33-15-11-14-29(18-33)37(49)48(32(23-52-35)20-39(3,4)5)22-30-16-17-31(21-43-30)47(9)42-24-41(25-42,26-42)40(6,7)8;/h10-19,21,32H,20,22-26H2,1-9H3,(H,44,45,46);1H/t32-,41?,42?;/m1./s1.

What are the key properties of (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen?

(11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen has a molecular weight of 739.00 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[5-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-methylamino]-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen is sourced from PubChem (CID 163244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).