tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C32H44ClN7O4Si — CID 153396990

IUPACtert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCC5CN(C(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C32H44ClN7O4Si/c1-32(2,3)44-31(42)38-15-20-9-10-21(16-38)40(20)30-34-28-26(29(41)37(30)5)23(18-39(28)19-43-13-14-45(6,7)8)22-11-12-25-24(27(22)33)17-36(4)35-25/h11-12,17-18,20-21H,9-10,13-16,19H2,1-8H3
InChIKeyOJLTZQCAJXHPPG-UHFFFAOYSA-N
MW654.29 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 153396990) has the molecular formula C32H44ClN7O4Si and a molecular weight of 654.29 g/mol. Its IUPAC name is tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID153396990
Molecular FormulaC32H44ClN7O4Si
Molecular Weight654.29 g/mol
Exact Mass653.29
IUPAC Nametert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCC5CN(C(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C32H44ClN7O4Si/c1-32(2,3)44-31(42)38-15-20-9-10-21(16-38)40(20)30-34-28-26(29(41)37(30)5)23(18-39(28)19-43-13-14-45(6,7)8)22-11-12-25-24(27(22)33)17-36(4)35-25/h11-12,17-18,20-21H,9-10,13-16,19H2,1-8H3
InChIKeyOJLTZQCAJXHPPG-UHFFFAOYSA-N
XLogP5.84
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.29
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 153396990) is tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is Cn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCC5CN(C(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OJLTZQCAJXHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN7O4Si/c1-32(2,3)44-31(42)38-15-20-9-10-21(16-38)40(20)30-34-28-26(29(41)37(30)5)23(18-39(28)19-43-13-14-45(6,7)8)22-11-12-25-24(27(22)33)17-36(4)35-25/h11-12,17-18,20-21H,9-10,13-16,19H2,1-8H3.
What are the key properties of tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 654.29 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 153396990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).