ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C36H43F3N10O9S — CID 159984395

About ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 159984395) has the molecular formula C36H43F3N10O9S and a molecular weight of 848.86 g/mol. Its IUPAC name is ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 159984395
• Molecular Formula: C36H43F3N10O9S
• Molecular Weight: 848.86 g/mol
• Exact Mass: 848.29
• IUPAC Name: ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)OC(C)(C)C)C3)nc1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2
• InChI: InChI=1S/C22H30N6O4.C14H13F3N4O5S/c1-6-31-19(29)17-15-8-7-13-11-23-20(25-16(13)18(15)27(5)26-17)24-14-9-10-28(12-14)21(30)32-22(2,3)4;1-3-25-12(22)10-8-5-4-7-6-18-13(26-27(23,24)14(15,16)17)19-9(7)11(8)21(2)20-10/h11,14H,6-10,12H2,1-5H3,(H,23,24,25);6H,3-5H2,1-2H3
• InChIKey: OGDMOLZSDNBDAQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 224.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.86
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 159984395) is ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)OC(C)(C)C)C3)nc1-2.CCOC(=O)c1nn(C)c2c1CCc1cnc(OS(=O)(=O)C(F)(F)F)nc1-2.

What is the InChIKey of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The InChIKey is OGDMOLZSDNBDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4.C14H13F3N4O5S/c1-6-31-19(29)17-15-8-7-13-11-23-20(25-16(13)18(15)27(5)26-17)24-14-9-10-28(12-14)21(30)32-22(2,3)4;1-3-25-12(22)10-8-5-4-7-6-18-13(26-27(23,24)14(15,16)17)19-9(7)11(8)21(2)20-10/h11,14H,6-10,12H2,1-5H3,(H,23,24,25);6H,3-5H2,1-2H3.

What are the key properties of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 848.86 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate;ethyl 1-methyl-8-(trifluoromethylsulfonyloxy)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 159984395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).