ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C37H50N6O11S2 — CID 176799488

About ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 176799488) has the molecular formula C37H50N6O11S2 and a molecular weight of 818.97 g/mol. Its IUPAC name is ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 176799488
• Molecular Formula: C37H50N6O11S2
• Molecular Weight: 818.97 g/mol
• Exact Mass: 818.30
• IUPAC Name: ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(CCCOC(=O)c2nn(CCCO)c3c2CCN(CC2(S(=O)(=O)C4(C)CC4)CC2)C3=O)c2c1CCN(CC1(S(=O)(=O)C3CC3)CC1)C2=O
• InChI: InChI=1S/C37H50N6O11S2/c1-3-53-33(47)27-25-8-18-40(22-36(12-13-36)55(49,50)24-6-7-24)31(45)30(25)43(38-27)17-5-21-54-34(48)28-26-9-19-41(32(46)29(26)42(39-28)16-4-20-44)23-37(14-15-37)56(51,52)35(2)10-11-35/h24,44H,3-23H2,1-2H3
• InChIKey: GNTVUPATVGUBKS-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 217.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.97
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 176799488) is ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCCOC(=O)c2nn(CCCO)c3c2CCN(CC2(S(=O)(=O)C4(C)CC4)CC2)C3=O)c2c1CCN(CC1(S(=O)(=O)C3CC3)CC1)C2=O.

What is the InChIKey of ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is GNTVUPATVGUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O11S2/c1-3-53-33(47)27-25-8-18-40(22-36(12-13-36)55(49,50)24-6-7-24)31(45)30(25)43(38-27)17-5-21-54-34(48)28-26-9-19-41(32(46)29(26)42(39-28)16-4-20-44)23-37(14-15-37)56(51,52)35(2)10-11-35/h24,44H,3-23H2,1-2H3.

What are the key properties of ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 818.97 g/mol, XLogP of 1.49, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-[3-[1-(3-hydroxypropyl)-6-[[1-(1-methylcyclopropyl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carbonyl]oxypropyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 176799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).