[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine

C127H143BF3N15O15S — CID 159667872

IUPAC[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESCC1(C)OB(c2cnc3cc[nH]c3c2)OC1(C)C.CC1(C)OC(=O)N(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/3C24H27N3O2.C24H25N3O2.C18H20F3NO5S.C13H17BN2O2/c4*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;1-12(2)13(3,4)18-14(17-12)9-7-11-10(16-8-9)5-6-15-11/h3*3-7,12-16,19,22,25H,8-11H2,1-2H3;3-8,12-15,19,22,25H,9-11H2,1-2H3;3-7,10,13,15H,8-9,11H2,1-2H3;5-8,15H,1-4H3/t3*16?,19?,22-;19?,22-;13?,15-;/m00000./s1
InChIKeyMTQJITRRWRRYFR-ZTVRLMMYSA-N
MW2219.50 g/mol
LogP28.28
Rot. Bonds17

About [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine

[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 159667872) has the molecular formula C127H143BF3N15O15S and a molecular weight of 2219.50 g/mol. Its IUPAC name is [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID159667872
Molecular FormulaC127H143BF3N15O15S
Molecular Weight2219.50 g/mol
Exact Mass2218.07
IUPAC Name[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESCC1(C)OB(c2cnc3cc[nH]c3c2)OC1(C)C.CC1(C)OC(=O)N(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/3C24H27N3O2.C24H25N3O2.C18H20F3NO5S.C13H17BN2O2/c4*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;1-12(2)13(3,4)18-14(17-12)9-7-11-10(16-8-9)5-6-15-11/h3*3-7,12-16,19,22,25H,8-11H2,1-2H3;3-8,12-15,19,22,25H,9-11H2,1-2H3;3-7,10,13,15H,8-9,11H2,1-2H3;5-8,15H,1-4H3/t3*16?,19?,22-;19?,22-;13?,15-;/m00000./s1
InChIKeyMTQJITRRWRRYFR-ZTVRLMMYSA-N
XLogP28.28
TPSA352.93 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.50
LogP ≤ 528.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

6-fluoro-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;4-(1H-indol-3-yl)-N-methylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157598311
[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 159662929
[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-(4-pyridin-3-ylcyclohex-3-en-1-yl)-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-(4-pyridin-3-ylcyclohexyl)-1,3-oxazolidin-2-one);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 161703154
dipotassium;6-bromo-1-pyrimidin-2-ylpyrrolo[3,2-b]pyridine;6-bromo-1H-pyrrolo[3,2-b]pyridine;2-chloropyrimidine;[(4R)-4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);hydride;oxido formate;bis(1-pyrimidin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine)
CID 162047905
tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidin-4-yl]carbamate;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine;1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-amine
CID 157848880
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 160021465
(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 160900736
1-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(6-fluoro-1H-indol-3-yl)piperazin-1-yl]ethanone;6-fluoro-3-(4-methylsulfonylpiperazin-1-yl)-1H-indole;3-(4-methylsulfonylpiperazin-1-yl)-1H-indole;3-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1H-indole
CID 162009546

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine (CID 159667872) is [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine is CC1(C)OB(c2cnc3cc[nH]c3c2)OC1(C)C.CC1(C)OC(=O)N(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is MTQJITRRWRRYFR-ZTVRLMMYSA-N. The full InChI is InChI=1S/3C24H27N3O2.C24H25N3O2.C18H20F3NO5S.C13H17BN2O2/c4*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;1-12(2)13(3,4)18-14(17-12)9-7-11-10(16-8-9)5-6-15-11/h3*3-7,12-16,19,22,25H,8-11H2,1-2H3;3-8,12-15,19,22,25H,9-11H2,1-2H3;3-7,10,13,15H,8-9,11H2,1-2H3;5-8,15H,1-4H3/t3*16?,19?,22-;19?,22-;13?,15-;/m00000./s1.
What are the key properties of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine?
[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 2219.50 g/mol, XLogP of 28.28, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159667872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).