6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane

C38H47N5OS — CID 163244563

IUPAC6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1ccc3c(C)cn(C)c3n1)C(CC(C)(C)C)CO2
InChIInChI=1S/C36H41N5OS.C2H6/c1-22-10-8-11-23(2)33(22)31-18-32-39-35(38-31)40-43-28-13-9-12-25(16-28)30(26(21-42-32)19-36(4,5)6)17-27-14-15-29-24(3)20-41(7)34(29)37-27;1-2/h8-16,18,20,26,30H,17,19,21H2,1-7H3,(H,38,39,40);1-2H3
InChIKeyRPHDPTVHLWRNJN-UHFFFAOYSA-N
MW621.90 g/mol
LogP9.87
Rot. Bonds4

About 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane (PubChem CID 163244563) has the molecular formula C38H47N5OS and a molecular weight of 621.90 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane
PubChem CID163244563
Molecular FormulaC38H47N5OS
Molecular Weight621.90 g/mol
Exact Mass621.35
IUPAC Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1ccc3c(C)cn(C)c3n1)C(CC(C)(C)C)CO2
InChIInChI=1S/C36H41N5OS.C2H6/c1-22-10-8-11-23(2)33(22)31-18-32-39-35(38-31)40-43-28-13-9-12-25(16-28)30(26(21-42-32)19-36(4,5)6)17-27-14-15-29-24(3)20-41(7)34(29)37-27;1-2/h8-16,18,20,26,30H,17,19,21H2,1-7H3,(H,38,39,40);1-2H3
InChIKeyRPHDPTVHLWRNJN-UHFFFAOYSA-N
XLogP9.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.90
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane?
The IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane (CID 163244563) is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane?
The canonical SMILES for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane is CC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1ccc3c(C)cn(C)c3n1)C(CC(C)(C)C)CO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane?
The InChIKey is RPHDPTVHLWRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5OS.C2H6/c1-22-10-8-11-23(2)33(22)31-18-32-39-35(38-31)40-43-28-13-9-12-25(16-28)30(26(21-42-32)19-36(4,5)6)17-27-14-15-29-24(3)20-41(7)34(29)37-27;1-2/h8-16,18,20,26,30H,17,19,21H2,1-7H3,(H,38,39,40);1-2H3.
What are the key properties of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane?
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane has a molecular weight of 621.90 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane is sourced from PubChem (CID 163244563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).