tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C37H56N6O4Si2 — CID 67494438

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H56N6O4Si2/c1-37(2,3)47-36(44)41-16-14-28(15-17-41)33-23-34(42(26-45-18-20-48(4,5)6)27-46-19-21-49(7,8)9)43-35(40-33)31(25-39-43)30-22-29-12-10-11-13-32(29)38-24-30/h10-13,22-25,28H,14-21,26-27H2,1-9H3
InChIKeyUMSLQGPBCJJNCW-UHFFFAOYSA-N
MW705.07 g/mol
LogP8.49
Rot. Bonds13

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 67494438) has the molecular formula C37H56N6O4Si2 and a molecular weight of 705.07 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID67494438
Molecular FormulaC37H56N6O4Si2
Molecular Weight705.07 g/mol
Exact Mass704.39
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H56N6O4Si2/c1-37(2,3)47-36(44)41-16-14-28(15-17-41)33-23-34(42(26-45-18-20-48(4,5)6)27-46-19-21-49(7,8)9)43-35(40-33)31(25-39-43)30-22-29-12-10-11-13-32(29)38-24-30/h10-13,22-25,28H,14-21,26-27H2,1-9H3
InChIKeyUMSLQGPBCJJNCW-UHFFFAOYSA-N
XLogP8.49
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 58.49
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 67494438) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is UMSLQGPBCJJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O4Si2/c1-37(2,3)47-36(44)41-16-14-28(15-17-41)33-23-34(42(26-45-18-20-48(4,5)6)27-46-19-21-49(7,8)9)43-35(40-33)31(25-39-43)30-22-29-12-10-11-13-32(29)38-24-30/h10-13,22-25,28H,14-21,26-27H2,1-9H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 705.07 g/mol, XLogP of 8.49, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).