(1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H45N9O4Si — CID 174048215

About (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174048215) has the molecular formula C33H45N9O4Si and a molecular weight of 659.87 g/mol. Its IUPAC name is (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174048215
• Molecular Formula: C33H45N9O4Si
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.34
• IUPAC Name: (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CN(c1ccc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3cnn(COCC[Si](C)(C)C)c23)nn1)C1C[C@H]2CC[C@@H](C1)N2C(=O)O
• InChI: InChI=1S/C33H45N9O4Si/c1-39(25-15-23-8-9-24(16-25)42(23)33(43)44)29-11-10-28(37-38-29)31-32-27(19-36-41(32)21-45-13-14-47(2,3)4)26(18-34-31)22-17-35-40(20-22)30-7-5-6-12-46-30/h10-11,17-20,23-25,30H,5-9,12-16,21H2,1-4H3,(H,43,44)/t23-,24+,25?,30?
• InChIKey: JZCJWNGSVOPFNC-RGZLOZGFSA-N
• XLogP: 5.87
• TPSA: 136.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 174048215) is (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(c1ccc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3cnn(COCC[Si](C)(C)C)c23)nn1)C1C[C@H]2CC[C@@H](C1)N2C(=O)O.

What is the InChIKey of (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is JZCJWNGSVOPFNC-RGZLOZGFSA-N. The full InChI is InChI=1S/C33H45N9O4Si/c1-39(25-15-23-8-9-24(16-25)42(23)33(43)44)29-11-10-28(37-38-29)31-32-27(19-36-41(32)21-45-13-14-47(2,3)4)26(18-34-31)22-17-35-40(20-22)30-7-5-6-12-46-30/h10-11,17-20,23-25,30H,5-9,12-16,21H2,1-4H3,(H,43,44)/t23-,24+,25?,30?.

What are the key properties of (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 659.87 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174048215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).