(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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

C36H42N6O4S — CID 171463906

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 171463906) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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: 171463906
• Molecular Formula: C36H42N6O4S
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.30
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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(N3CCCCC3)nc1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C36H42N6O4S/c1-24(2)18-29-23-46-33-20-31(34-25(3)10-8-11-26(34)4)38-36(39-33)40-47(44,45)30-13-9-12-28(19-30)35(43)42(29)22-27-14-15-32(37-21-27)41-16-6-5-7-17-41/h8-15,19-21,24,29H,5-7,16-18,22-23H2,1-4H3,(H,38,39,40)/t29-/m1/s1
• InChIKey: OVGZYWFUNQDQMB-GDLZYMKVSA-N
• XLogP: 6.40
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 171463906) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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(N3CCCCC3)nc1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 OVGZYWFUNQDQMB-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-24(2)18-29-23-46-33-20-31(34-25(3)10-8-11-26(34)4)38-36(39-33)40-47(44,45)30-13-9-12-28(19-30)35(43)42(29)22-27-14-15-32(37-21-27)41-16-6-5-7-17-41/h8-15,19-21,24,29H,5-7,16-18,22-23H2,1-4H3,(H,38,39,40)/t29-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 654.84 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 171463906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).