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

C37H44N6O4S — CID 171465054

About (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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 171465054) has the molecular formula C37H44N6O4S and a molecular weight of 668.86 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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: 171465054
• Molecular Formula: C37H44N6O4S
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.31
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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(N3CCCC(C)C3)nc1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C37H44N6O4S/c1-24(2)17-30-23-47-34-19-32(35-26(4)10-6-11-27(35)5)39-37(40-34)41-48(45,46)31-13-7-12-29(18-31)36(44)43(30)22-28-14-15-33(38-20-28)42-16-8-9-25(3)21-42/h6-7,10-15,18-20,24-25,30H,8-9,16-17,21-23H2,1-5H3,(H,39,40,41)/t25?,30-/m1/s1
• InChIKey: HZYTYVXOEBDHFJ-BRUPJXTFSA-N
• XLogP: 6.64
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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 171465054) is (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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(N3CCCC(C)C3)nc1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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 HZYTYVXOEBDHFJ-BRUPJXTFSA-N. The full InChI is InChI=1S/C37H44N6O4S/c1-24(2)17-30-23-47-34-19-32(35-26(4)10-6-11-27(35)5)39-37(40-34)41-48(45,46)31-13-7-12-29(18-31)36(44)43(30)22-28-14-15-33(38-20-28)42-16-8-9-25(3)21-42/h6-7,10-15,18-20,24-25,30H,8-9,16-17,21-23H2,1-5H3,(H,39,40,41)/t25?,30-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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-(2,6-dimethylphenyl)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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 668.86 g/mol, XLogP of 6.64, 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)-12-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]-11-(2-methylpropyl)-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 171465054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).