4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde

C36H31N7O2 — CID 171103463

About 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde

4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde (PubChem CID 171103463) has the molecular formula C36H31N7O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde
• PubChem CID: 171103463
• Molecular Formula: C36H31N7O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CC3(C2)CN(c2ccc(C=O)c(O)c2)C3)cc1
• InChI: InChI=1S/C36H31N7O2/c37-33-29(7-4-16-38-33)34-40-31-15-14-30(25-5-2-1-3-6-25)39-35(31)43(34)27-11-8-24(9-12-27)18-41-20-36(21-41)22-42(23-36)28-13-10-26(19-44)32(45)17-28/h1-17,19,45H,18,20-23H2,(H2,37,38)
• InChIKey: ITZFMNACZRTEED-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde?

The IUPAC name of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde (CID 171103463) is 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CC3(C2)CN(c2ccc(C=O)c(O)c2)C3)cc1.

What is the InChIKey of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde?

The InChIKey is ITZFMNACZRTEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O2/c37-33-29(7-4-16-38-33)34-40-31-15-14-30(25-5-2-1-3-6-25)39-35(31)43(34)27-11-8-24(9-12-27)18-41-20-36(21-41)22-42(23-36)28-13-10-26(19-44)32(45)17-28/h1-17,19,45H,18,20-23H2,(H2,37,38).

What are the key properties of 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde?

4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde has a molecular weight of 593.69 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 171103463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).