(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C35H43N7O3S — CID 171465009

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 171465009) has the molecular formula C35H43N7O3S and a molecular weight of 641.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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: 171465009
• Molecular Formula: C35H43N7O3S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.31
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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: COCCN(C)c1cncc(CN2C(=O)c3cccc(c3)SNc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
• InChI: InChI=1S/C35H43N7O3S/c1-23-10-8-11-24(2)32(23)29-17-31-39-34(38-29)40-46-28-13-9-12-25(16-28)33(43)42(27(22-45-31)18-35(3,4)5)21-26-19-36-20-30(37-26)41(6)14-15-44-7/h8-13,16-17,19-20,27H,14-15,18,21-22H2,1-7H3,(H,38,39,40)/t27-/m1/s1
• InChIKey: ZGDHMZPZMWTRCQ-HHHXNRCGSA-N
• XLogP: 6.59
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 171465009) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 COCCN(C)c1cncc(CN2C(=O)c3cccc(c3)SNc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 ZGDHMZPZMWTRCQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H43N7O3S/c1-23-10-8-11-24(2)32(23)29-17-31-39-34(38-29)40-46-28-13-9-12-25(16-28)33(43)42(27(22-45-31)18-35(3,4)5)21-26-19-36-20-30(37-26)41(6)14-15-44-7/h8-13,16-17,19-20,27H,14-15,18,21-22H2,1-7H3,(H,38,39,40)/t27-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 641.84 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(methyl)amino]pyrazin-2-yl]methyl]-9-oxa-2-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 171465009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).