2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane

C56H76BrIN6O8Si2 — CID 157174484

IUPAC2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
SMILESCOc1cc(Br)c(C(=O)NC2CCCCC2)cc1OC.COc1cc2c(=O)n(C3CCCCC3)c3c(cnc4c3ccn4COCC[Si](C)(C)C)c2cc1OC.C[Si](C)(C)CCOCn1ccc2c(I)ccnc21
InChIInChI=1S/C28H37N3O4Si.C15H20BrNO3.C13H19IN2OSi/c1-33-24-15-21-22(16-25(24)34-2)28(32)31(19-9-7-6-8-10-19)26-20-11-12-30(27(20)29-17-23(21)26)18-35-13-14-36(3,4)5;1-19-13-8-11(12(16)9-14(13)20-2)15(18)17-10-6-4-3-5-7-10;1-18(2,3)9-8-17-10-16-7-5-11-12(14)4-6-15-13(11)16/h11-12,15-17,19H,6-10,13-14,18H2,1-5H3;8-10H,3-7H2,1-2H3,(H,17,18);4-7H,8-10H2,1-3H3
InChIKeyANVSDAZVMCFKLS-UHFFFAOYSA-N
MW1224.24 g/mol
LogP13.82
Rot. Bonds17

About 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane

2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane (PubChem CID 157174484) has the molecular formula C56H76BrIN6O8Si2 and a molecular weight of 1224.24 g/mol. Its IUPAC name is 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
PubChem CID157174484
Molecular FormulaC56H76BrIN6O8Si2
Molecular Weight1224.24 g/mol
Exact Mass1222.35
IUPAC Name2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
SMILESCOc1cc(Br)c(C(=O)NC2CCCCC2)cc1OC.COc1cc2c(=O)n(C3CCCCC3)c3c(cnc4c3ccn4COCC[Si](C)(C)C)c2cc1OC.C[Si](C)(C)CCOCn1ccc2c(I)ccnc21
InChIInChI=1S/C28H37N3O4Si.C15H20BrNO3.C13H19IN2OSi/c1-33-24-15-21-22(16-25(24)34-2)28(32)31(19-9-7-6-8-10-19)26-20-11-12-30(27(20)29-17-23(21)26)18-35-13-14-36(3,4)5;1-19-13-8-11(12(16)9-14(13)20-2)15(18)17-10-6-4-3-5-7-10;1-18(2,3)9-8-17-10-16-7-5-11-12(14)4-6-15-13(11)16/h11-12,15-17,19H,6-10,13-14,18H2,1-5H3;8-10H,3-7H2,1-2H3,(H,17,18);4-7H,8-10H2,1-3H3
InChIKeyANVSDAZVMCFKLS-UHFFFAOYSA-N
XLogP13.82
TPSA142.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.24
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane (CID 157174484) is 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane is COc1cc(Br)c(C(=O)NC2CCCCC2)cc1OC.COc1cc2c(=O)n(C3CCCCC3)c3c(cnc4c3ccn4COCC[Si](C)(C)C)c2cc1OC.C[Si](C)(C)CCOCn1ccc2c(I)ccnc21.
What is the InChIKey of 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
The InChIKey is ANVSDAZVMCFKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4Si.C15H20BrNO3.C13H19IN2OSi/c1-33-24-15-21-22(16-25(24)34-2)28(32)31(19-9-7-6-8-10-19)26-20-11-12-30(27(20)29-17-23(21)26)18-35-13-14-36(3,4)5;1-19-13-8-11(12(16)9-14(13)20-2)15(18)17-10-6-4-3-5-7-10;1-18(2,3)9-8-17-10-16-7-5-11-12(14)4-6-15-13(11)16/h11-12,15-17,19H,6-10,13-14,18H2,1-5H3;8-10H,3-7H2,1-2H3,(H,17,18);4-7H,8-10H2,1-3H3.
What are the key properties of 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane?
2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 1224.24 g/mol, XLogP of 13.82, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclohexyl-4,5-dimethoxybenzamide;9-cyclohexyl-4,5-dimethoxy-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one;2-[(4-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157174484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).