2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C39H37N7O3 — CID 171103019

About 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171103019) has the molecular formula C39H37N7O3 and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171103019
• Molecular Formula: C39H37N7O3
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.30
• IUPAC Name: 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: CN1CC2CCC1CN2Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1.O=Cc1ccc(C=O)c(O)c1
• InChI: InChI=1S/C31H31N7.C8H6O3/c1-36-19-25-14-13-24(36)20-37(25)18-21-9-11-23(12-10-21)38-30(26-8-5-17-33-29(26)32)35-28-16-15-27(34-31(28)38)22-6-3-2-4-7-22;9-4-6-1-2-7(5-10)8(11)3-6/h2-12,15-17,24-25H,13-14,18-20H2,1H3,(H2,32,33);1-5,11H
• InChIKey: RKIRJFXHHSCIQM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171103019) is 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CN1CC2CCC1CN2Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1.O=Cc1ccc(C=O)c(O)c1.

What is the InChIKey of 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is RKIRJFXHHSCIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7.C8H6O3/c1-36-19-25-14-13-24(36)20-37(25)18-21-9-11-23(12-10-21)38-30(26-8-5-17-33-29(26)32)35-28-16-15-27(34-31(28)38)22-6-3-2-4-7-22;9-4-6-1-2-7(5-10)8(11)3-6/h2-12,15-17,24-25H,13-14,18-20H2,1H3,(H2,32,33);1-5,11H.

What are the key properties of 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 651.77 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyterephthalaldehyde;3-[3-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171103019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).