tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate

C33H49N3O4Si — CID 164881108

IUPACtert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1cc2c(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)cn(COCC[Si](C)(C)C)c2cn1
InChIInChI=1S/C33H49N3O4Si/c1-23(2)25-11-9-10-12-26(25)29-19-27-28(21-36(30(27)20-34-29)22-39-17-18-41(6,7)8)31(37)24-13-15-35(16-14-24)32(38)40-33(3,4)5/h9-12,19-21,23-24,31,37H,13-18,22H2,1-8H3
InChIKeyJXNGLYKGKJISPH-UHFFFAOYSA-N
MW579.86 g/mol
LogP7.82
Rot. Bonds9

About tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 164881108) has the molecular formula C33H49N3O4Si and a molecular weight of 579.86 g/mol. Its IUPAC name is tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID164881108
Molecular FormulaC33H49N3O4Si
Molecular Weight579.86 g/mol
Exact Mass579.35
IUPAC Nametert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1cc2c(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)cn(COCC[Si](C)(C)C)c2cn1
InChIInChI=1S/C33H49N3O4Si/c1-23(2)25-11-9-10-12-26(25)29-19-27-28(21-36(30(27)20-34-29)22-39-17-18-41(6,7)8)31(37)24-13-15-35(16-14-24)32(38)40-33(3,4)5/h9-12,19-21,23-24,31,37H,13-18,22H2,1-8H3
InChIKeyJXNGLYKGKJISPH-UHFFFAOYSA-N
XLogP7.82
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.86
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[[5-(2-propan-2-ylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolo[2,3-c]pyridin-1-yl]methoxy]ethyl]silane
CID 164881202
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889372
tert-butyl 4-[(2S)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889370
tert-butyl 4-[[5-cyano-4-[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 171839783
tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951
tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate
CID 130377936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate (CID 164881108) is tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate is CC(C)c1ccccc1-c1cc2c(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)cn(COCC[Si](C)(C)C)c2cn1.
What is the InChIKey of tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JXNGLYKGKJISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4Si/c1-23(2)25-11-9-10-12-26(25)29-19-27-28(21-36(30(27)20-34-29)22-39-17-18-41(6,7)8)31(37)24-13-15-35(16-14-24)32(38)40-33(3,4)5/h9-12,19-21,23-24,31,37H,13-18,22H2,1-8H3.
What are the key properties of tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 579.86 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[hydroxy-[5-(2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164881108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).