(11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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

C38H45N7O4S — CID 171464594

About (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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 171464594) has the molecular formula C38H45N7O4S and a molecular weight of 695.89 g/mol. Its IUPAC name is (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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: 171464594
• Molecular Formula: C38H45N7O4S
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.33
• IUPAC Name: (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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(Cc1cncc(N3CCC[C@H]4CC[C@H]43)n1)[C@H](CCC(C)C)CO2
• InChI: InChI=1S/C38H45N7O4S/c1-24(2)13-15-30-23-49-35-19-32(36-25(3)8-5-9-26(36)4)41-38(42-35)43-50(47,48)31-12-6-10-28(18-31)37(46)45(30)22-29-20-39-21-34(40-29)44-17-7-11-27-14-16-33(27)44/h5-6,8-10,12,18-21,24,27,30,33H,7,11,13-17,22-23H2,1-4H3,(H,41,42,43)/t27-,30+,33+/m0/s1
• InChIKey: AQWFAQUUYGUMCB-LTXBTDFWSA-N
• XLogP: 6.57
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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 171464594) is (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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(Cc1cncc(N3CCC[C@H]4CC[C@H]43)n1)[C@H](CCC(C)C)CO2.

What is the InChIKey of (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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 AQWFAQUUYGUMCB-LTXBTDFWSA-N. The full InChI is InChI=1S/C38H45N7O4S/c1-24(2)13-15-30-23-49-35-19-32(36-25(3)8-5-9-26(36)4)41-38(42-35)43-50(47,48)31-12-6-10-28(18-31)37(46)45(30)22-29-20-39-21-34(40-29)44-17-7-11-27-14-16-33(27)44/h5-6,8-10,12,18-21,24,27,30,33H,7,11,13-17,22-23H2,1-4H3,(H,41,42,43)/t27-,30+,33+/m0/s1.

What are the key properties of (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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 695.89 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[6-[(1R,6S)-2-azabicyclo[4.2.0]octan-2-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-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 171464594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).