tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C44H53ClN8O6 — CID 170657775

About tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 170657775) has the molecular formula C44H53ClN8O6 and a molecular weight of 825.41 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 170657775
• Molecular Formula: C44H53ClN8O6
• Molecular Weight: 825.41 g/mol
• Exact Mass: 824.38
• IUPAC Name: tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)C12CCC(CN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(C(=O)OC(C)(C)C)C8)c6C)c5Cl)n4C)C3)(CC1)C2
• InChI: InChI=1S/C44H53ClN8O6/c1-26-27(10-8-12-29(26)48-38(54)36-47-32-23-53(21-15-34(32)51(36)6)41(57)59-42(2,3)4)28-11-9-13-30(35(28)45)49-39(55)37-46-31-22-52(20-14-33(31)50(37)5)25-43-16-18-44(24-43,19-17-43)40(56)58-7/h8-13H,14-25H2,1-7H3,(H,48,54)(H,49,55)
• InChIKey: SGPUQEODYLJNBH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.41
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 170657775) is tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)C12CCC(CN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(C(=O)OC(C)(C)C)C8)c6C)c5Cl)n4C)C3)(CC1)C2.

What is the InChIKey of tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is SGPUQEODYLJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53ClN8O6/c1-26-27(10-8-12-29(26)48-38(54)36-47-32-23-53(21-15-34(32)51(36)6)41(57)59-42(2,3)4)28-11-9-13-30(35(28)45)49-39(55)37-46-31-22-52(20-14-33(31)50(37)5)25-43-16-18-44(24-43,19-17-43)40(56)58-7/h8-13H,14-25H2,1-7H3,(H,48,54)(H,49,55).

What are the key properties of tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 825.41 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170657775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).