tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane

C64H113N6O10PS2Si2 — CID 159370631

IUPACtert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane
SMILESC.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.[2H]CP
InChIInChI=1S/C31H53N3O5SSi.C31H51N3O5SSi.CH5P.CH4/c2*1-20(2)41(21(3)4,22(5)6)34-17-16-26-27(23(7)18-32-29(26)34)28(35)25-14-12-24(13-15-25)19-40(37,38)33(11)30(36)39-31(8,9)10;1-2;/h16-18,20-22,24-25,28,35H,12-15,19H2,1-11H3;16-18,20-22,24-25H,12-15,19H2,1-11H3;2H2,1H3;1H4/i;;1D;
InChIKeyLJRRQQQFMYHQMJ-XZVVQQHRSA-N
MW1278.93 g/mol
LogP16.09
Rot. Bonds18

About tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane

tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane (PubChem CID 159370631) has the molecular formula C64H113N6O10PS2Si2 and a molecular weight of 1278.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane.

Molecular Properties

Compound Nametert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane
PubChem CID159370631
Molecular FormulaC64H113N6O10PS2Si2
Molecular Weight1278.93 g/mol
Exact Mass1277.73
IUPAC Nametert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane
SMILESC.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.[2H]CP
InChIInChI=1S/C31H53N3O5SSi.C31H51N3O5SSi.CH5P.CH4/c2*1-20(2)41(21(3)4,22(5)6)34-17-16-26-27(23(7)18-32-29(26)34)28(35)25-14-12-24(13-15-25)19-40(37,38)33(11)30(36)39-31(8,9)10;1-2;/h16-18,20-22,24-25,28,35H,12-15,19H2,1-11H3;16-18,20-22,24-25H,12-15,19H2,1-11H3;2H2,1H3;1H4/i;;1D;
InChIKeyLJRRQQQFMYHQMJ-XZVVQQHRSA-N
XLogP16.09
TPSA200.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.93
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane?
The IUPAC name of tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane (CID 159370631) is tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane.
What is the SMILES notation for tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane?
The canonical SMILES for tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane is C.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(O)C1CCC(CS(=O)(=O)N(C)C(=O)OC(C)(C)C)CC1.[2H]CP.
What is the InChIKey of tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane?
The InChIKey is LJRRQQQFMYHQMJ-XZVVQQHRSA-N. The full InChI is InChI=1S/C31H53N3O5SSi.C31H51N3O5SSi.CH5P.CH4/c2*1-20(2)41(21(3)4,22(5)6)34-17-16-26-27(23(7)18-32-29(26)34)28(35)25-14-12-24(13-15-25)19-40(37,38)33(11)30(36)39-31(8,9)10;1-2;/h16-18,20-22,24-25,28,35H,12-15,19H2,1-11H3;16-18,20-22,24-25H,12-15,19H2,1-11H3;2H2,1H3;1H4/i;;1D;.
What are the key properties of tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane?
tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane has a molecular weight of 1278.93 g/mol, XLogP of 16.09, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclohexyl]methylsulfonyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclohexyl]methylsulfonyl]carbamate;deuteriomethylphosphane;methane is sourced from PubChem (CID 159370631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).