1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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

C52H52N10O8S2 — CID 126628804

About 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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 126628804) has the molecular formula C52H52N10O8S2 and a molecular weight of 1009.18 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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: 126628804
• Molecular Formula: C52H52N10O8S2
• Molecular Weight: 1009.18 g/mol
• Exact Mass: 1008.34
• IUPAC Name: 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
• InChI: InChI=1S/C52H52N10O8S2/c1-69-39-21-17-37(18-22-39)61-47-41(25-29-59(51(47)67)35-13-9-33(10-14-35)57-27-5-3-7-43(57)63)45(55-61)49(65)53-31-71-72-32-54-50(66)46-42-26-30-60(36-15-11-34(12-16-36)58-28-6-4-8-44(58)64)52(68)48(42)62(56-46)38-19-23-40(70-2)24-20-38/h9-24H,3-8,25-32H2,1-2H3,(H,53,65)(H,54,66)
• InChIKey: LVXLCTQREVGOCL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 193.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.18
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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 126628804) is 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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 LVXLCTQREVGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N10O8S2/c1-69-39-21-17-37(18-22-39)61-47-41(25-29-59(51(47)67)35-13-9-33(10-14-35)57-27-5-3-7-43(57)63)45(55-61)49(65)53-31-71-72-32-54-50(66)46-42-26-30-60(36-15-11-34(12-16-36)58-28-6-4-8-44(58)64)52(68)48(42)62(56-46)38-19-23-40(70-2)24-20-38/h9-24H,3-8,25-32H2,1-2H3,(H,53,65)(H,54,66).

What are the key properties of 1-(4-methoxyphenyl)-N-[[[[1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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 1009.18 g/mol, XLogP of 6.97, 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)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[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 126628804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).