12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen

C38H49N7O4S — CID 163244235

About 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen

12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen (PubChem CID 163244235) has the molecular formula C38H49N7O4S and a molecular weight of 699.92 g/mol. Its IUPAC name is 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen.

Molecular Properties

• Compound Name: 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen
• PubChem CID: 163244235
• Molecular Formula: C38H49N7O4S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.36
• IUPAC Name: 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen
• SMILES: CCC(C)(C)CCC1COc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1Cc1cncc(N(C)C2CCC2)n1.[H][H]
• InChI: InChI=1S/C38H47N7O4S.H2/c1-7-38(4,5)18-17-30-24-49-34-20-32(35-25(2)11-8-12-26(35)3)41-37(42-34)43-50(47,48)31-16-9-13-27(19-31)36(46)45(30)23-28-21-39-22-33(40-28)44(6)29-14-10-15-29;/h8-9,11-13,16,19-22,29-30H,7,10,14-15,17-18,23-24H2,1-6H3,(H,41,42,43);1H
• InChIKey: XRBAQMXRYHTNQD-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen?

The IUPAC name of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen (CID 163244235) is 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen.

What is the SMILES notation for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen?

The canonical SMILES for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen is CCC(C)(C)CCC1COc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1Cc1cncc(N(C)C2CCC2)n1.[H][H].

What is the InChIKey of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen?

The InChIKey is XRBAQMXRYHTNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O4S.H2/c1-7-38(4,5)18-17-30-24-49-34-20-32(35-25(2)11-8-12-26(35)3)41-37(42-34)43-50(47,48)31-16-9-13-27(19-31)36(46)45(30)23-28-21-39-22-33(40-28)44(6)29-14-10-15-29;/h8-9,11-13,16,19-22,29-30H,7,10,14-15,17-18,23-24H2,1-6H3,(H,41,42,43);1H.

What are the key properties of 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen?

12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen has a molecular weight of 699.92 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-11-(3,3-dimethylpentyl)-6-(2,6-dimethylphenyl)-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 hydrogen is sourced from PubChem (CID 163244235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).