3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester

C32H47N5O6Si — CID 68897537

About 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester

3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester (PubChem CID 68897537) has the molecular formula C32H47N5O6Si and a molecular weight of 625.84 g/mol.

Molecular Properties

• Compound Name: 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester
• PubChem CID: 68897537
• Molecular Formula: C32H47N5O6Si
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.33
• IUPAC Name: —
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2nn(C(C)C)c(=O)c3cc(C(C)(C)O[Si]C(C)(C)C)ccc23)nn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H47N5O6Si/c1-19(2)36-26(38)23-18-21(32(13,14)43-44-31(10,11)12)15-16-22(23)25(34-36)35(27(39)41-29(4,5)6)24-17-20(3)37(33-24)28(40)42-30(7,8)9/h15-19H,1-14H3
• InChIKey: GFRFRBNOYRDLLQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 117.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester?

The IUPAC name of 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester (CID 68897537) is not available.

What is the SMILES notation for 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester?

The canonical SMILES for 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester is Cc1cc(N(C(=O)OC(C)(C)C)c2nn(C(C)C)c(=O)c3cc(C(C)(C)O[Si]C(C)(C)C)ccc23)nn1C(=O)OC(C)(C)C.

What is the InChIKey of 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester?

The InChIKey is GFRFRBNOYRDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O6Si/c1-19(2)36-26(38)23-18-21(32(13,14)43-44-31(10,11)12)15-16-22(23)25(34-36)35(27(39)41-29(4,5)6)24-17-20(3)37(33-24)28(40)42-30(7,8)9/h15-19H,1-14H3.

What are the key properties of 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester?

3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester has a molecular weight of 625.84 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester is sourced from PubChem (CID 68897537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).