tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride

C82H113Cl2N15O9S2 — CID 160874679

About tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride

tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride (PubChem CID 160874679) has the molecular formula C82H113Cl2N15O9S2 and a molecular weight of 1587.94 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride
• PubChem CID: 160874679
• Molecular Formula: C82H113Cl2N15O9S2
• Molecular Weight: 1587.94 g/mol
• Exact Mass: 1585.77
• IUPAC Name: tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride
• SMILES: CS(=O)(=O)Cl.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3S(C)(=O)=O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cl
• InChI: InChI=1S/C30H41N5O3.C26H35N5O3S.C25H33N5O.CH3ClO2S.ClH/c1-19-9-10-20(15-33-16-22-14-21(33)17-34(22)28(37)38-30(5,6)7)13-23(19)24-11-12-25-26(31-24)32(8)27(36)35(25)18-29(2,3)4;1-17-7-8-18(13-29-14-20-12-19(29)15-31(20)35(6,33)34)11-21(17)22-9-10-23-24(27-22)28(5)25(32)30(23)16-26(2,3)4;1-16-6-7-17(13-29-14-18-11-19(29)12-26-18)10-20(16)21-8-9-22-23(27-21)28(5)24(31)30(22)15-25(2,3)4;1-5(2,3)4;/h9-13,21-22H,14-18H2,1-8H3;7-11,19-20H,12-16H2,1-6H3;6-10,18-19,26H,11-15H2,1-5H3;1H3;1H/t21-,22-;19-,20-;18-,19-;;/m111../s1
• InChIKey: YMWQETNSHONAKU-HRJUZWGRSA-N
• XLogP: 11.83
• TPSA: 242.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.94
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride?

The IUPAC name of tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride (CID 160874679) is tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride.

What is the SMILES notation for tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride?

The canonical SMILES for tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride is CS(=O)(=O)Cl.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(CN2C[C@H]3C[C@@H]2CN3S(C)(=O)=O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cl.

What is the InChIKey of tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride?

The InChIKey is YMWQETNSHONAKU-HRJUZWGRSA-N. The full InChI is InChI=1S/C30H41N5O3.C26H35N5O3S.C25H33N5O.CH3ClO2S.ClH/c1-19-9-10-20(15-33-16-22-14-21(33)17-34(22)28(37)38-30(5,6)7)13-23(19)24-11-12-25-26(31-24)32(8)27(36)35(25)18-29(2,3)4;1-17-7-8-18(13-29-14-20-12-19(29)15-31(20)35(6,33)34)11-21(17)22-9-10-23-24(27-22)28(5)25(32)30(23)16-26(2,3)4;1-16-6-7-17(13-29-14-18-11-19(29)12-26-18)10-20(16)21-8-9-22-23(27-21)28(5)24(31)30(22)15-25(2,3)4;1-5(2,3)4;/h9-13,21-22H,14-18H2,1-8H3;7-11,19-20H,12-16H2,1-6H3;6-10,18-19,26H,11-15H2,1-5H3;1H3;1H/t21-,22-;19-,20-;18-,19-;;/m111../s1.

What are the key properties of tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride?

tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride has a molecular weight of 1587.94 g/mol, XLogP of 11.83, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride is sourced from PubChem (CID 160874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).