[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate

C35H51ClN6O5Si — CID 168860728

IUPAC[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCC(C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2COCC[Si](C)(C)C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C35H51ClN6O5Si/c1-24(2)42(35(3,4)5)34(44)47-21-30(25-9-11-26(36)12-10-25)33(43)40-17-27-19-46-20-28(18-40)41(27)32-29-13-14-39(31(29)37-22-38-32)23-45-15-16-48(6,7)8/h9-14,22,24,27-28,30H,15-21,23H2,1-8H3
InChIKeySYHHYQWXIGDZQD-UHFFFAOYSA-N
MW699.37 g/mol
LogP6.24
Rot. Bonds11

About [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate

[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate (PubChem CID 168860728) has the molecular formula C35H51ClN6O5Si and a molecular weight of 699.37 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate
PubChem CID168860728
Molecular FormulaC35H51ClN6O5Si
Molecular Weight699.37 g/mol
Exact Mass698.34
IUPAC Name[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCC(C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2COCC[Si](C)(C)C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C35H51ClN6O5Si/c1-24(2)42(35(3,4)5)34(44)47-21-30(25-9-11-26(36)12-10-25)33(43)40-17-27-19-46-20-28(18-40)41(27)32-29-13-14-39(31(29)37-22-38-32)23-45-15-16-48(6,7)8/h9-14,22,24,27-28,30H,15-21,23H2,1-8H3
InChIKeySYHHYQWXIGDZQD-UHFFFAOYSA-N
XLogP6.24
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.37
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate?
The IUPAC name of [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate (CID 168860728) is [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate is CC(C)N(C(=O)OCC(C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2COCC[Si](C)(C)C)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate?
The InChIKey is SYHHYQWXIGDZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51ClN6O5Si/c1-24(2)42(35(3,4)5)34(44)47-21-30(25-9-11-26(36)12-10-25)33(43)40-17-27-19-46-20-28(18-40)41(27)32-29-13-14-39(31(29)37-22-38-32)23-45-15-16-48(6,7)8/h9-14,22,24,27-28,30H,15-21,23H2,1-8H3.
What are the key properties of [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate?
[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate has a molecular weight of 699.37 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 168860728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).