tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C29H46N4O4Si — CID 162356530

IUPACtert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cccc2c(C(C)(C)NC(=O)C3C4CN(C(=O)OC(C)(C)C)CC43C)nn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C29H46N4O4Si/c1-19-12-11-13-20-23(19)33(18-36-14-15-38(8,9)10)31-24(20)28(5,6)30-25(34)22-21-16-32(17-29(21,22)7)26(35)37-27(2,3)4/h11-13,21-22H,14-18H2,1-10H3,(H,30,34)
InChIKeyTWKLWYHZXJMZFB-UHFFFAOYSA-N
MW542.80 g/mol
LogP5.51
Rot. Bonds8

About tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162356530) has the molecular formula C29H46N4O4Si and a molecular weight of 542.80 g/mol. Its IUPAC name is tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162356530
Molecular FormulaC29H46N4O4Si
Molecular Weight542.80 g/mol
Exact Mass542.33
IUPAC Nametert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cccc2c(C(C)(C)NC(=O)C3C4CN(C(=O)OC(C)(C)C)CC43C)nn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C29H46N4O4Si/c1-19-12-11-13-20-23(19)33(18-36-14-15-38(8,9)10)31-24(20)28(5,6)30-25(34)22-21-16-32(17-29(21,22)7)26(35)37-27(2,3)4/h11-13,21-22H,14-18H2,1-10H3,(H,30,34)
InChIKeyTWKLWYHZXJMZFB-UHFFFAOYSA-N
XLogP5.51
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 55.51
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'}

Analyze tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate
CID 22219869
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178
tert-butyl 6-[2-(2,7-dimethylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287825
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165152397
tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766
tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate
CID 157483557
tert-butyl 3-(3-hydroxycyclopentyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 131748474
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate
CID 150238328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162356530) is tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1cccc2c(C(C)(C)NC(=O)C3C4CN(C(=O)OC(C)(C)C)CC43C)nn(COCC[Si](C)(C)C)c12.
What is the InChIKey of tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is TWKLWYHZXJMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4Si/c1-19-12-11-13-20-23(19)33(18-36-14-15-38(8,9)10)31-24(20)28(5,6)30-25(34)22-21-16-32(17-29(21,22)7)26(35)37-27(2,3)4/h11-13,21-22H,14-18H2,1-10H3,(H,30,34).
What are the key properties of tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 542.80 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162356530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).