(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

C38H45N7O5S — CID 171464042

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (PubChem CID 171464042) has the molecular formula C38H45N7O5S and a molecular weight of 711.89 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

Molecular Properties

• Compound Name: (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
• PubChem CID: 171464042
• Molecular Formula: C38H45N7O5S
• Molecular Weight: 711.89 g/mol
• Exact Mass: 711.32
• IUPAC Name: (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(c1cncc(N3CCCOC4CCC43)n1)C[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C38H45N7O5S/c1-24-9-6-10-25(2)35(24)29-18-34-42-37(40-29)43-51(47,48)28-12-7-11-27(17-28)36(46)45(22-26(23-50-34)19-38(3,4)5)33-21-39-20-32(41-33)44-15-8-16-49-31-14-13-30(31)44/h6-7,9-12,17-18,20-21,26,30-31H,8,13-16,19,22-23H2,1-5H3,(H,40,42,43)/t26-,30?,31?/m0/s1
• InChIKey: WMICTWHBKMEFKJ-CSIYFNBESA-N
• XLogP: 6.20
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.89
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (CID 171464042) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(c1cncc(N3CCCOC4CCC43)n1)C[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

The InChIKey is WMICTWHBKMEFKJ-CSIYFNBESA-N. The full InChI is InChI=1S/C38H45N7O5S/c1-24-9-6-10-25(2)35(24)29-18-34-42-37(40-29)43-51(47,48)28-12-7-11-27(17-28)36(46)45(22-26(23-50-34)19-38(3,4)5)33-21-39-20-32(41-33)44-15-8-16-49-31-14-13-30(31)44/h6-7,9-12,17-18,20-21,26,30-31H,8,13-16,19,22-23H2,1-5H3,(H,40,42,43)/t26-,30?,31?/m0/s1.

What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one has a molecular weight of 711.89 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is sourced from PubChem (CID 171464042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).