tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate

C36H54N6O4Si2 — CID 67494694

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1
InChIInChI=1S/C36H54N6O4Si2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29/h10-13,20-23,28H,14-19,24-26H2,1-9H3
InChIKeyCJIUXNFETKZGDD-UHFFFAOYSA-N
MW691.04 g/mol
LogP8.10
Rot. Bonds13

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 67494694) has the molecular formula C36H54N6O4Si2 and a molecular weight of 691.04 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
PubChem CID67494694
Molecular FormulaC36H54N6O4Si2
Molecular Weight691.04 g/mol
Exact Mass690.37
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1
InChIInChI=1S/C36H54N6O4Si2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29/h10-13,20-23,28H,14-19,24-26H2,1-9H3
InChIKeyCJIUXNFETKZGDD-UHFFFAOYSA-N
XLogP8.10
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.04
LogP ≤ 58.10
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate (CID 67494694) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is CJIUXNFETKZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O4Si2/c1-36(2,3)46-35(43)40-15-14-28(24-40)32-21-33(41(25-44-16-18-47(4,5)6)26-45-17-19-48(7,8)9)42-34(39-32)30(23-38-42)29-20-27-12-10-11-13-31(27)37-22-29/h10-13,20-23,28H,14-19,24-26H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 691.04 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67494694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).