1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

C52H54N10O7S2 — CID 126633272

About 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 126633272) has the molecular formula C52H54N10O7S2 and a molecular weight of 995.20 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
• PubChem CID: 126633272
• Molecular Formula: C52H54N10O7S2
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.36
• IUPAC Name: 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)NCSSCNC(=O)c3nn(-c4ccc(OC)cc4)c4c3CCN(c3ccc(N5CCCCC5=O)cc3)C4=O)c3c2CN(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
• InChI: InChI=1S/C52H54N10O7S2/c1-68-40-21-17-38(18-22-40)61-44-31-57(34-9-11-35(12-10-34)58-27-5-3-7-45(58)63)29-25-42(44)47(55-61)50(65)53-32-70-71-33-54-51(66)48-43-26-30-60(37-15-13-36(14-16-37)59-28-6-4-8-46(59)64)52(67)49(43)62(56-48)39-19-23-41(69-2)24-20-39/h9-24H,3-8,25-33H2,1-2H3,(H,53,65)(H,54,66)
• InChIKey: VLGNQZGLXLHUDP-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 176.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The IUPAC name of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 126633272) is 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The canonical SMILES for 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is COc1ccc(-n2nc(C(=O)NCSSCNC(=O)c3nn(-c4ccc(OC)cc4)c4c3CCN(c3ccc(N5CCCCC5=O)cc3)C4=O)c3c2CN(c2ccc(N4CCCCC4=O)cc2)CC3)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

The InChIKey is VLGNQZGLXLHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N10O7S2/c1-68-40-21-17-38(18-22-40)61-44-31-57(34-9-11-35(12-10-34)58-27-5-3-7-45(58)63)29-25-42(44)47(55-61)50(65)53-32-70-71-33-54-51(66)48-43-26-30-60(37-15-13-36(14-16-37)59-28-6-4-8-46(59)64)52(67)49(43)62(56-48)39-19-23-41(69-2)24-20-39/h9-24H,3-8,25-33H2,1-2H3,(H,53,65)(H,54,66).

What are the key properties of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?

1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 995.20 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbonyl]amino]methyldisulfanyl]methyl]-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 126633272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).