3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C39H55BrN6O6Si2 — CID 67294921

IUPAC3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CC6CCC(C5)N6C(=O)O)nc34)cn2)cc1CO
InChIInChI=1S/C39H55BrN6O6Si2/c1-50-34-13-9-26(18-29(34)23-47)33-12-8-27(21-41-33)32-22-42-46-37(32)43-36(28-19-30-10-11-31(20-28)45(30)39(48)49)35(40)38(46)44(24-51-14-16-53(2,3)4)25-52-15-17-54(5,6)7/h8-9,12-13,18,21-22,28,30-31,47H,10-11,14-17,19-20,23-25H2,1-7H3,(H,48,49)
InChIKeyMVLJQFLJAUQVJD-UHFFFAOYSA-N
MW839.98 g/mol
LogP8.54
Rot. Bonds16

About 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 67294921) has the molecular formula C39H55BrN6O6Si2 and a molecular weight of 839.98 g/mol. Its IUPAC name is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID67294921
Molecular FormulaC39H55BrN6O6Si2
Molecular Weight839.98 g/mol
Exact Mass838.29
IUPAC Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CC6CCC(C5)N6C(=O)O)nc34)cn2)cc1CO
InChIInChI=1S/C39H55BrN6O6Si2/c1-50-34-13-9-26(18-29(34)23-47)33-12-8-27(21-41-33)32-22-42-46-37(32)43-36(28-19-30-10-11-31(20-28)45(30)39(48)49)35(40)38(46)44(24-51-14-16-53(2,3)4)25-52-15-17-54(5,6)7/h8-9,12-13,18,21-22,28,30-31,47H,10-11,14-17,19-20,23-25H2,1-7H3,(H,48,49)
InChIKeyMVLJQFLJAUQVJD-UHFFFAOYSA-N
XLogP8.54
TPSA134.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 67294921) is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COc1ccc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C5CC6CCC(C5)N6C(=O)O)nc34)cn2)cc1CO.
What is the InChIKey of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MVLJQFLJAUQVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55BrN6O6Si2/c1-50-34-13-9-26(18-29(34)23-47)33-12-8-27(21-41-33)32-22-42-46-37(32)43-36(28-19-30-10-11-31(20-28)45(30)39(48)49)35(40)38(46)44(24-51-14-16-53(2,3)4)25-52-15-17-54(5,6)7/h8-9,12-13,18,21-22,28,30-31,47H,10-11,14-17,19-20,23-25H2,1-7H3,(H,48,49).
What are the key properties of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 839.98 g/mol, XLogP of 8.54, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 67294921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).