2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine

C29H39N5 — CID 69005191

About 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 69005191) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 69005191
• Molecular Formula: C29H39N5
• Molecular Weight: 457.67 g/mol
• Exact Mass: 457.32
• IUPAC Name: 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=CCN2C[C@H]3C[C@@H]2CN3CC(C)C)cc1
• InChI: InChI=1S/C29H39N5/c1-6-27-31-28-21(4)14-22(5)30-29(28)34(27)17-24-11-9-23(10-12-24)8-7-13-32-18-26-15-25(32)19-33(26)16-20(2)3/h7-12,14,20,25-26H,6,13,15-19H2,1-5H3/t25-,26-/m1/s1
• InChIKey: NEXVPDORTAIBMP-CLJLJLNGSA-N
• XLogP: 5.09
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 69005191) is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=CCN2C[C@H]3C[C@@H]2CN3CC(C)C)cc1.

What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is NEXVPDORTAIBMP-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H39N5/c1-6-27-31-28-21(4)14-22(5)30-29(28)34(27)17-24-11-9-23(10-12-24)8-7-13-32-18-26-15-25(32)19-33(26)16-20(2)3/h7-12,14,20,25-26H,6,13,15-19H2,1-5H3/t25-,26-/m1/s1.

What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?

2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 457.67 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 69005191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).