(11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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

C41H52N6O4S — CID 171463989

About (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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

(11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 (PubChem CID 171463989) has the molecular formula C41H52N6O4S and a molecular weight of 724.97 g/mol. Its IUPAC name is (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 Properties

• Compound Name: (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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
• PubChem CID: 171463989
• Molecular Formula: C41H52N6O4S
• Molecular Weight: 724.97 g/mol
• Exact Mass: 724.38
• IUPAC Name: (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(C(C)(C)C)CC3)cn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C41H52N6O4S/c1-27-11-9-12-28(2)37(27)35-22-36-44-39(43-35)45-52(49,50)34-14-10-13-29(21-34)38(48)47(33(26-51-36)23-40(3,4)5)25-31-15-16-32(24-42-31)46-19-17-30(18-20-46)41(6,7)8/h9-16,21-22,24,30,33H,17-20,23,25-26H2,1-8H3,(H,43,44,45)/t33-/m1/s1
• InChIKey: SSCKCXHEPYUKEC-MGBGTMOVSA-N
• XLogP: 8.06
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.97
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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?

The IUPAC name of (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 (CID 171463989) is (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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.

What is the SMILES notation for (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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?

The canonical SMILES for (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(C(C)(C)C)CC3)cn1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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?

The InChIKey is SSCKCXHEPYUKEC-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H52N6O4S/c1-27-11-9-12-28(2)37(27)35-22-36-44-39(43-35)45-52(49,50)34-14-10-13-29(21-34)38(48)47(33(26-51-36)23-40(3,4)5)25-31-15-16-32(24-42-31)46-19-17-30(18-20-46)41(6,7)8/h9-16,21-22,24,30,33H,17-20,23,25-26H2,1-8H3,(H,43,44,45)/t33-/m1/s1.

What are the key properties of (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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?

(11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 has a molecular weight of 724.97 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[5-(4-tert-butylpiperidin-1-yl)-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 is sourced from PubChem (CID 171463989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).