4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid

C37H56N6O4Si2 — CID 66739991

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CCN1C(=O)O
InChIInChI=1S/C37H56N6O4Si2/c1-37(2,3)33-21-28(14-15-42(33)36(44)45)32-22-34(41(25-46-16-18-48(4,5)6)26-47-17-19-49(7,8)9)43-35(40-32)30(24-39-43)29-20-27-12-10-11-13-31(27)38-23-29/h10-13,20,22-24,28,33H,14-19,21,25-26H2,1-9H3,(H,44,45)
InChIKeyIKILKXQRGNPBBZ-UHFFFAOYSA-N
MW705.07 g/mol
LogP8.65
Rot. Bonds13

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 66739991) has the molecular formula C37H56N6O4Si2 and a molecular weight of 705.07 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID66739991
Molecular FormulaC37H56N6O4Si2
Molecular Weight705.07 g/mol
Exact Mass704.39
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CCN1C(=O)O
InChIInChI=1S/C37H56N6O4Si2/c1-37(2,3)33-21-28(14-15-42(33)36(44)45)32-22-34(41(25-46-16-18-48(4,5)6)26-47-17-19-49(7,8)9)43-35(40-32)30(24-39-43)29-20-27-12-10-11-13-31(27)38-23-29/h10-13,20,22-24,28,33H,14-19,21,25-26H2,1-9H3,(H,44,45)
InChIKeyIKILKXQRGNPBBZ-UHFFFAOYSA-N
XLogP8.65
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 66739991) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CCN1C(=O)O.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is IKILKXQRGNPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O4Si2/c1-37(2,3)33-21-28(14-15-42(33)36(44)45)32-22-34(41(25-46-16-18-48(4,5)6)26-47-17-19-49(7,8)9)43-35(40-32)30(24-39-43)29-20-27-12-10-11-13-31(27)38-23-29/h10-13,20,22-24,28,33H,14-19,21,25-26H2,1-9H3,(H,44,45).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 705.07 g/mol, XLogP of 8.65, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66739991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).