ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C42H64N6O6Si2 — CID 67494377

IUPACditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H64N6O6Si2/c1-41(2,3)53-39(49)36-18-17-31(27-47(36)40(50)54-42(4,5)6)35-24-37(46(28-51-19-21-55(7,8)9)29-52-20-22-56(10,11)12)48-38(45-35)33(26-44-48)32-23-30-15-13-14-16-34(30)43-25-32/h13-16,23-26,31,36H,17-22,27-29H2,1-12H3
InChIKeyUSRFYRMDSGYOKA-UHFFFAOYSA-N
MW805.18 g/mol
LogP9.20
Rot. Bonds14

About ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 67494377) has the molecular formula C42H64N6O6Si2 and a molecular weight of 805.18 g/mol. Its IUPAC name is ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID67494377
Molecular FormulaC42H64N6O6Si2
Molecular Weight805.18 g/mol
Exact Mass804.44
IUPAC Nameditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H64N6O6Si2/c1-41(2,3)53-39(49)36-18-17-31(27-47(36)40(50)54-42(4,5)6)35-24-37(46(28-51-19-21-55(7,8)9)29-52-20-22-56(10,11)12)48-38(45-35)33(26-44-48)32-23-30-15-13-14-16-34(30)43-25-32/h13-16,23-26,31,36H,17-22,27-29H2,1-12H3
InChIKeyUSRFYRMDSGYOKA-UHFFFAOYSA-N
XLogP9.20
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.18
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 67494377) is ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is USRFYRMDSGYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N6O6Si2/c1-41(2,3)53-39(49)36-18-17-31(27-47(36)40(50)54-42(4,5)6)35-24-37(46(28-51-19-21-55(7,8)9)29-52-20-22-56(10,11)12)48-38(45-35)33(26-44-48)32-23-30-15-13-14-16-34(30)43-25-32/h13-16,23-26,31,36H,17-22,27-29H2,1-12H3.
What are the key properties of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 805.18 g/mol, XLogP of 9.20, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67494377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).