5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane

C41H45N7O2 — CID 171103029

About 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane

5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane (PubChem CID 171103029) has the molecular formula C41H45N7O2 and a molecular weight of 667.86 g/mol. Its IUPAC name is 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane.

Molecular Properties

• Compound Name: 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane
• PubChem CID: 171103029
• Molecular Formula: C41H45N7O2
• Molecular Weight: 667.86 g/mol
• Exact Mass: 667.36
• IUPAC Name: 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane
• SMILES: CC.CC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CC3CN(c4ccc(O)c(C=O)c4)CC3C2)cc1
• InChI: InChI=1S/C37H33N7O2.2C2H6/c38-35-31(7-4-16-39-35)36-41-33-14-13-32(25-5-2-1-3-6-25)40-37(33)44(36)29-10-8-24(9-11-29)18-42-19-27-21-43(22-28(27)20-42)30-12-15-34(46)26(17-30)23-45;2*1-2/h1-17,23,27-28,46H,18-22H2,(H2,38,39);2*1-2H3
• InChIKey: JMYWKQYDJPCVHL-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.86
LogP ≤ 5	7.87
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 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane?

The IUPAC name of 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane (CID 171103029) is 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane.

What is the SMILES notation for 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane?

The canonical SMILES for 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane is CC.CC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CC3CN(c4ccc(O)c(C=O)c4)CC3C2)cc1.

What is the InChIKey of 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane?

The InChIKey is JMYWKQYDJPCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O2.2C2H6/c38-35-31(7-4-16-39-35)36-41-33-14-13-32(25-5-2-1-3-6-25)40-37(33)44(36)29-10-8-24(9-11-29)18-42-19-27-21-43(22-28(27)20-42)30-12-15-34(46)26(17-30)23-45;2*1-2/h1-17,23,27-28,46H,18-22H2,(H2,38,39);2*1-2H3.

What are the key properties of 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane?

5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane has a molecular weight of 667.86 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-hydroxybenzaldehyde;ethane is sourced from PubChem (CID 171103029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).