ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

C37H55N5O4Si2 — CID 67494375

IUPACethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1
InChIInChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-12-11-14-29(20-28)34-23-35(41(26-44-16-18-47(2,3)4)27-45-17-19-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-13-9-10-15-33(30)38-24-31/h9-10,13,15,22-25,28-29H,8,11-12,14,16-21,26-27H2,1-7H3
InChIKeyMGAAKFMUNYCYAR-UHFFFAOYSA-N
MW690.05 g/mol
LogP8.60
Rot. Bonds16

About ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 67494375) has the molecular formula C37H55N5O4Si2 and a molecular weight of 690.05 g/mol. Its IUPAC name is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID67494375
Molecular FormulaC37H55N5O4Si2
Molecular Weight690.05 g/mol
Exact Mass689.38
IUPAC Nameethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1
InChIInChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-12-11-14-29(20-28)34-23-35(41(26-44-16-18-47(2,3)4)27-45-17-19-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-13-9-10-15-33(30)38-24-31/h9-10,13,15,22-25,28-29H,8,11-12,14,16-21,26-27H2,1-7H3
InChIKeyMGAAKFMUNYCYAR-UHFFFAOYSA-N
XLogP8.60
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 58.60
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 ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 67494375) is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.
What is the InChIKey of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is MGAAKFMUNYCYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O4Si2/c1-8-46-36(43)21-28-12-11-14-29(20-28)34-23-35(41(26-44-16-18-47(2,3)4)27-45-17-19-48(5,6)7)42-37(40-34)32(25-39-42)31-22-30-13-9-10-15-33(30)38-24-31/h9-10,13,15,22-25,28-29H,8,11-12,14,16-21,26-27H2,1-7H3.
What are the key properties of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 690.05 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 67494375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).