(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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

C37H45N7O5S — CID 171464649

IUPAC(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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
SMILESCOC[C@@H]1CCN1c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CCC(C)(C)C)n1
InChIInChI=1S/C37H45N7O5S/c1-24-9-7-10-25(2)34(24)31-18-33-41-36(40-31)42-50(46,47)30-12-8-11-26(17-30)35(45)44(28(23-49-33)13-15-37(3,4)5)21-27-19-38-20-32(39-27)43-16-14-29(43)22-48-6/h7-12,17-20,28-29H,13-16,21-23H2,1-6H3,(H,40,41,42)/t28-,29+/m1/s1
InChIKeyCESRJNVJCIHYPU-WDYNHAJCSA-N
MW699.88 g/mol
LogP5.81
Rot. Bonds8

About (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 171464649) has the molecular formula C37H45N7O5S and a molecular weight of 699.88 g/mol. Its IUPAC name is (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 CID171464649
Molecular FormulaC37H45N7O5S
Molecular Weight699.88 g/mol
Exact Mass699.32
IUPAC Name(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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
SMILESCOC[C@@H]1CCN1c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CCC(C)(C)C)n1
InChIInChI=1S/C37H45N7O5S/c1-24-9-7-10-25(2)34(24)31-18-33-41-36(40-31)42-50(46,47)30-12-8-11-26(17-30)35(45)44(28(23-49-33)13-15-37(3,4)5)21-27-19-38-20-32(39-27)43-16-14-29(43)22-48-6/h7-12,17-20,28-29H,13-16,21-23H2,1-6H3,(H,40,41,42)/t28-,29+/m1/s1
InChIKeyCESRJNVJCIHYPU-WDYNHAJCSA-N
XLogP5.81
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 171464649) is (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 COC[C@@H]1CCN1c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CCC(C)(C)C)n1.
What is the InChIKey of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 CESRJNVJCIHYPU-WDYNHAJCSA-N. The full InChI is InChI=1S/C37H45N7O5S/c1-24-9-7-10-25(2)34(24)31-18-33-41-36(40-31)42-50(46,47)30-12-8-11-26(17-30)35(45)44(28(23-49-33)13-15-37(3,4)5)21-27-19-38-20-32(39-27)43-16-14-29(43)22-48-6/h7-12,17-20,28-29H,13-16,21-23H2,1-6H3,(H,40,41,42)/t28-,29+/m1/s1.
What are the key properties of (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 699.88 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2S)-2-(methoxymethyl)azetidin-1-yl]pyrazin-2-yl]methyl]-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 171464649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).