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

C34H48N6O6Si2 — CID 91038686

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

5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid (PubChem CID 91038686) has the molecular formula C34H48N6O6Si2 and a molecular weight of 692.97 g/mol. Its IUPAC name is 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid
• PubChem CID: 91038686
• Molecular Formula: C34H48N6O6Si2
• Molecular Weight: 692.97 g/mol
• Exact Mass: 692.32
• IUPAC Name: 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(=O)O)N(C(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C34H48N6O6Si2/c1-47(2,3)15-13-45-22-38(23-46-14-16-48(4,5)6)31-18-29(25-11-12-30(33(41)42)39(21-25)34(43)44)37-32-27(20-36-40(31)32)26-17-24-9-7-8-10-28(24)35-19-26/h7-10,17-20,25,30H,11-16,21-23H2,1-6H3,(H,41,42)(H,43,44)
• InChIKey: KGUVQXZFXXBQIE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 142.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.97
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid?

The IUPAC name of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid (CID 91038686) is 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid.

What is the SMILES notation for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid?

The canonical SMILES for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(=O)O)N(C(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid?

The InChIKey is KGUVQXZFXXBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O6Si2/c1-47(2,3)15-13-45-22-38(23-46-14-16-48(4,5)6)31-18-29(25-11-12-30(33(41)42)39(21-25)34(43)44)37-32-27(20-36-40(31)32)26-17-24-9-7-8-10-28(24)35-19-26/h7-10,17-20,25,30H,11-16,21-23H2,1-6H3,(H,41,42)(H,43,44).

What are the key properties of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid?

5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid has a molecular weight of 692.97 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91038686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).