(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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

C36H43N7O4S — CID 170418047

About (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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 170418047) has the molecular formula C36H43N7O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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: 170418047
• Molecular Formula: C36H43N7O4S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.31
• IUPAC Name: (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(Cc1cncc(N(C)C3CCC3)n1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C36H43N7O4S/c1-22(2)16-29-21-47-34-25(5)33(32-23(3)10-7-11-24(32)4)39-36(40-34)41-48(45,46)30-15-8-12-26(17-30)35(44)43(29)20-27-18-37-19-31(38-27)42(6)28-13-9-14-28/h7-8,10-12,15,17-19,22,28-29H,9,13-14,16,20-21H2,1-6H3,(H,39,40,41)/t29-/m1/s1
• InChIKey: COQPTGOSUPYAOD-GDLZYMKVSA-N
• XLogP: 6.10
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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 170418047) is (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(Cc1cncc(N(C)C3CCC3)n1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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 COQPTGOSUPYAOD-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H43N7O4S/c1-22(2)16-29-21-47-34-25(5)33(32-23(3)10-7-11-24(32)4)39-36(40-34)41-48(45,46)30-15-8-12-26(17-30)35(44)43(29)20-27-18-37-19-31(38-27)42(6)28-13-9-14-28/h7-8,10-12,15,17-19,22,28-29H,9,13-14,16,20-21H2,1-6H3,(H,39,40,41)/t29-/m1/s1.

What are the key properties of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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 669.85 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-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 170418047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).