tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride

C82H105ClN18O7S — CID 159054063

About tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride

tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride (PubChem CID 159054063) has the molecular formula C82H105ClN18O7S and a molecular weight of 1522.38 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride
• PubChem CID: 159054063
• Molecular Formula: C82H105ClN18O7S
• Molecular Weight: 1522.38 g/mol
• Exact Mass: 1520.78
• IUPAC Name: tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride
• SMILES: C.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5)ccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)ccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5S(C)(=O)=O)ccc3C#N)nc21
• InChI: InChI=1S/C30H38N6O3.C26H32N6O3S.C25H30N6O.CH4.ClH/c1-29(2,3)18-36-25-11-10-24(32-26(25)33(7)27(36)37)23-12-19(8-9-20(23)14-31)15-34-16-22-13-21(34)17-35(22)28(38)39-30(4,5)6;1-26(2,3)16-31-23-9-8-22(28-24(23)29(4)25(31)33)21-10-17(6-7-18(21)12-27)13-30-14-20-11-19(30)15-32(20)36(5,34)35;1-25(2,3)15-31-22-8-7-21(28-23(22)29(4)24(31)32)20-9-16(5-6-17(20)11-26)13-30-14-18-10-19(30)12-27-18;;/h8-12,21-22H,13,15-18H2,1-7H3;6-10,19-20H,11,13-16H2,1-5H3;5-9,18-19,27H,10,12-15H2,1-4H3;1H4;1H/t21-,22-;19-,20-;18-,19-;;/m111../s1
• InChIKey: KDOZRTYFVADQJF-HRJUZWGRSA-N
• XLogP: 10.98
• TPSA: 279.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.38
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride (CID 159054063) is tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride.

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

The canonical SMILES for tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride is C.Cl.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5)ccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)ccc3C#N)nc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4C[C@H]5C[C@@H]4CN5S(C)(=O)=O)ccc3C#N)nc21.

What is the InChIKey of tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride?

The InChIKey is KDOZRTYFVADQJF-HRJUZWGRSA-N. The full InChI is InChI=1S/C30H38N6O3.C26H32N6O3S.C25H30N6O.CH4.ClH/c1-29(2,3)18-36-25-11-10-24(32-26(25)33(7)27(36)37)23-12-19(8-9-20(23)14-31)15-34-16-22-13-21(34)17-35(22)28(38)39-30(4,5)6;1-26(2,3)16-31-23-9-8-22(28-24(23)29(4)25(31)33)21-10-17(6-7-18(21)12-27)13-30-14-20-11-19(30)15-32(20)36(5,34)35;1-25(2,3)15-31-22-8-7-21(28-23(22)29(4)24(31)32)20-9-16(5-6-17(20)11-26)13-30-14-18-10-19(30)12-27-18;;/h8-12,21-22H,13,15-18H2,1-7H3;6-10,19-20H,11,13-16H2,1-5H3;5-9,18-19,27H,10,12-15H2,1-4H3;1H4;1H/t21-,22-;19-,20-;18-,19-;;/m111../s1.

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

tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride has a molecular weight of 1522.38 g/mol, XLogP of 10.98, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;4-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile;2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;methane;hydrochloride is sourced from PubChem (CID 159054063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).