(11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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

C36H37ClN6O5S — CID 169233400

IUPAC(11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3oc(C(C)C)c(Cl)c3n1)[C@H](CC1(C)CC1)CO2
InChIInChI=1S/C36H37ClN6O5S/c1-20(2)32-30(37)31-33(48-32)38-17-24(39-31)18-43-25(16-36(5)12-13-36)19-47-28-15-27(29-21(3)8-6-9-22(29)4)40-35(41-28)42-49(45,46)26-11-7-10-23(14-26)34(43)44/h6-11,14-15,17,20,25H,12-13,16,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1
InChIKeyLIRMZDHMEDWFKM-RUZDIDTESA-N
MW701.25 g/mol
LogP7.47
Rot. Bonds6

About (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 169233400) has the molecular formula C36H37ClN6O5S and a molecular weight of 701.25 g/mol. Its IUPAC name is (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 CID169233400
Molecular FormulaC36H37ClN6O5S
Molecular Weight701.25 g/mol
Exact Mass700.22
IUPAC Name(11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3oc(C(C)C)c(Cl)c3n1)[C@H](CC1(C)CC1)CO2
InChIInChI=1S/C36H37ClN6O5S/c1-20(2)32-30(37)31-33(48-32)38-17-24(39-31)18-43-25(16-36(5)12-13-36)19-47-28-15-27(29-21(3)8-6-9-22(29)4)40-35(41-28)42-49(45,46)26-11-7-10-23(14-26)34(43)44/h6-11,14-15,17,20,25H,12-13,16,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1
InChIKeyLIRMZDHMEDWFKM-RUZDIDTESA-N
XLogP7.47
TPSA140.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.25
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 169233400) is (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3oc(C(C)C)c(Cl)c3n1)[C@H](CC1(C)CC1)CO2.
What is the InChIKey of (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 LIRMZDHMEDWFKM-RUZDIDTESA-N. The full InChI is InChI=1S/C36H37ClN6O5S/c1-20(2)32-30(37)31-33(48-32)38-17-24(39-31)18-43-25(16-36(5)12-13-36)19-47-28-15-27(29-21(3)8-6-9-22(29)4)40-35(41-28)42-49(45,46)26-11-7-10-23(14-26)34(43)44/h6-11,14-15,17,20,25H,12-13,16,18-19H2,1-5H3,(H,40,41,42)/t25-/m1/s1.
What are the key properties of (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 701.25 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[(7-chloro-6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methyl]-6-(2,6-dimethylphenyl)-11-[(1-methylcyclopropyl)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 169233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).