(11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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

C33H32N6O5S — CID 169233387

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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(Cc1cnc3occc3n1)[C@H](CC1(C)CC1)CO2
InChIInChI=1S/C33H32N6O5S/c1-20-6-4-7-21(2)29(20)27-15-28-37-32(36-27)38-45(41,42)25-9-5-8-22(14-25)31(40)39(24(19-44-28)16-33(3)11-12-33)18-23-17-34-30-26(35-23)10-13-43-30/h4-10,13-15,17,24H,11-12,16,18-19H2,1-3H3,(H,36,37,38)/t24-/m1/s1
InChIKeyXXGCVOKMAJXGSX-XMMPIXPASA-N
MW624.72 g/mol
LogP5.69
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 169233387) has the molecular formula C33H32N6O5S and a molecular weight of 624.72 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 CID169233387
Molecular FormulaC33H32N6O5S
Molecular Weight624.72 g/mol
Exact Mass624.22
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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(Cc1cnc3occc3n1)[C@H](CC1(C)CC1)CO2
InChIInChI=1S/C33H32N6O5S/c1-20-6-4-7-21(2)29(20)27-15-28-37-32(36-27)38-45(41,42)25-9-5-8-22(14-25)31(40)39(24(19-44-28)16-33(3)11-12-33)18-23-17-34-30-26(35-23)10-13-43-30/h4-10,13-15,17,24H,11-12,16,18-19H2,1-3H3,(H,36,37,38)/t24-/m1/s1
InChIKeyXXGCVOKMAJXGSX-XMMPIXPASA-N
XLogP5.69
TPSA140.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 169233387) is (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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(Cc1cnc3occc3n1)[C@H](CC1(C)CC1)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 XXGCVOKMAJXGSX-XMMPIXPASA-N. The full InChI is InChI=1S/C33H32N6O5S/c1-20-6-4-7-21(2)29(20)27-15-28-37-32(36-27)38-45(41,42)25-9-5-8-22(14-25)31(40)39(24(19-44-28)16-33(3)11-12-33)18-23-17-34-30-26(35-23)10-13-43-30/h4-10,13-15,17,24H,11-12,16,18-19H2,1-3H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 624.72 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-(furo[2,3-b]pyrazin-2-ylmethyl)-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 169233387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).